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SIAL-ZINC04556880

 MMsINC code: MMs03922808
Type: Ionized
Formula: C14H17N5O7P-
SMILES:   P1(OC2C(OC(n3c4ncnc(NC(=O)CCC)c4nc3)C2O)CO1)(=O)[O-]
InChI:   InChI=1/C14H18N5O7P/c1-2-3-8(20)18-12-9-13(16-5-15-12)19(6-17-9)14-10(21)11-7(25-14)4-24-27(22,23)26-11/h5-7,10-11,14,21H,2-4H2,1H3,(H,22,23)(H,15,16,18,20)/p-1/t7-,10+,11-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.2928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.292 g/mol  logS: -2.7239  SlogP: -1.2677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400748  Sterimol/B1: 3.07526  Sterimol/B2: 3.97645  Sterimol/B3: 4.16197
  Sterimol/B4: 7.27269  Sterimol/L: 20.1107 
 
 Surface and Volume Properties
  Accessible surface: 614.697  Positive charged surface: 400.624  Negative charged surface: 214.073  Volume: 315.5
  Hydrophobic surface: 288.779  Hydrophilic surface: 325.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  Acid groups: 2  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03922807
SIAL-ZINC04556880