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PUBCHEM-ZINC04824193

 MMsINC code: MMs03175665
Type: Neutral
Formula: C14H19N5O5
SMILES:   O1C(C2OC(OC2C1n1c2ncnc(N)c2nc1)(OCC)C)CO
InChI:   InChI=1/C14H19N5O5/c1-3-21-14(2)23-9-7(4-20)22-13(10(9)24-14)19-6-18-8-11(15)16-5-17-12(8)19/h5-7,9-10,13,20H,3-4H2,1-2H3,(H2,15,16,17)/t7-,9-,10+,13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.336 g/mol  logS: -2.71086  SlogP: -0.1121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196195  Sterimol/B1: 2.5678  Sterimol/B2: 3.24189  Sterimol/B3: 5.01266
  Sterimol/B4: 10.1597  Sterimol/L: 14.0222 
 
 Surface and Volume Properties
  Accessible surface: 562.083  Positive charged surface: 422.643  Negative charged surface: 139.44  Volume: 295.375
  Hydrophobic surface: 272.828  Hydrophilic surface: 289.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.