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PUBCHEM-ZINC05116112

 MMsINC code: MMs03203897
Type: Ionized
Formula: C15H18N5O5-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2N(c3n(c(C)c(n3)C)C(=O)c2nc1)C
InChI:   InChI=1/C15H18N5O5/c1-6-7(2)20-13(24)9-12(18(3)15(20)17-6)19(5-16-9)14-11(23)10(22)8(4-21)25-14/h5,8,10-11,14,21-22H,4H2,1-3H3/q-1/t8-,10-,11-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.339 g/mol  logS: -1.97113  SlogP: -0.38856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418795  Sterimol/B1: 2.77711  Sterimol/B2: 2.99485  Sterimol/B3: 4.30479
  Sterimol/B4: 6.21193  Sterimol/L: 15.6821 
 
 Surface and Volume Properties
  Accessible surface: 536.337  Positive charged surface: 348.59  Negative charged surface: 187.747  Volume: 298.875
  Hydrophobic surface: 340.403  Hydrophilic surface: 195.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 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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Parent related molecule:


MMs03203896
PUBCHEM-ZINC05116112