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PUBCHEM-ZINC06091184

 MMsINC code: MMs03537163
Type: Neutral
Formula: C13H17N7O3
SMILES:   OC1CC(N=C1N)C(=O)Nc1cc([nH]c1)C(=O)\N=C\C=C(N)N
InChI:   InChI=1/C13H17N7O3/c14-10(15)1-2-17-12(22)7-3-6(5-18-7)19-13(23)8-4-9(21)11(16)20-8/h1-3,5,8-9,18,21H,4,14-15H2,(H2,16,20)(H,19,23)/b17-2+/t8-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=46.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.325 g/mol  logS: -1.20275  SlogP: -1.5866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112124  Sterimol/B1: 2.42429  Sterimol/B2: 2.55718  Sterimol/B3: 3.62959
  Sterimol/B4: 4.93373  Sterimol/L: 20.2954 
 
 Surface and Volume Properties
  Accessible surface: 586.405  Positive charged surface: 401.609  Negative charged surface: 184.796  Volume: 282.25
  Hydrophobic surface: 170.006  Hydrophilic surface: 416.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.