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IBS-ZINC04678050

 MMsINC code: MMs01888556
Type: Neutral
Formula: C9H8N4O
SMILES:   O=C1n2nc(C)c(c2NC(=C1)C)C#N
InChI:   InChI=1/C9H8N4O/c1-5-3-8(14)13-9(11-5)7(4-10)6(2)12-13/h3,11H,1-2H3

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Potential Energy
Epot(MMFF94)=58.6854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.19 g/mol  logS: -1.60185  SlogP: 1.0327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190574  Sterimol/B1: 2.37482  Sterimol/B2: 2.5118  Sterimol/B3: 4.4101
  Sterimol/B4: 5.59772  Sterimol/L: 11.6335 
 
 Surface and Volume Properties
  Accessible surface: 374.15  Positive charged surface: 190.413  Negative charged surface: 183.736  Volume: 173.75
  Hydrophobic surface: 222.227  Hydrophilic surface: 151.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.