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PUBCHEM-ZINC05422873

 MMsINC code: MMs03264915
Type: Ionized
Formula: C12H15N6O4-
SMILES:   O1C(C(=O)N(C)C)C(O)C([O-])C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C12H15N6O4/c1-17(2)11(21)8-6(19)7(20)12(22-8)18-4-16-5-9(13)14-3-15-10(5)18/h3-4,6-8,12,19H,1-2H3,(H2,13,14,15)/q-1/t6-,7+,8-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.29 g/mol  logS: -1.30332  SlogP: -1.3504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448471  Sterimol/B1: 2.30758  Sterimol/B2: 2.97084  Sterimol/B3: 3.97586
  Sterimol/B4: 6.67404  Sterimol/L: 15.0187 
 
 Surface and Volume Properties
  Accessible surface: 502.259  Positive charged surface: 370.958  Negative charged surface: 131.302  Volume: 262.875
  Hydrophobic surface: 242.439  Hydrophilic surface: 259.82
 
 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:


MMs03264914
PUBCHEM-ZINC05422873