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PUBCHEM-ZINC05536757

 MMsINC code: MMs03301330
Type: Neutral
Formula: C10H13N7
SMILES:   n1n(c(cc1C)C)-c1nnc(nn1)NCC=C
InChI:   InChI=1/C10H13N7/c1-4-5-11-9-12-14-10(15-13-9)17-8(3)6-7(2)16-17/h4,6H,1,5H2,2-3H3,(H,11,12,13)

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Potential Energy
Epot(MMFF94)=69.5196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.263 g/mol  logS: -2.07914  SlogP: 0.66704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174311  Sterimol/B1: 2.4612  Sterimol/B2: 2.65928  Sterimol/B3: 2.81399
  Sterimol/B4: 5.92478  Sterimol/L: 16.7642 
 
 Surface and Volume Properties
  Accessible surface: 475.537  Positive charged surface: 279.565  Negative charged surface: 195.972  Volume: 221
  Hydrophobic surface: 286.435  Hydrophilic surface: 189.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.