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NCID-ZINC01576812

 MMsINC code: MMs02235288
Type: Neutral
Formula: C7H8N4O
SMILES:   O=C(Nc1n(ncc1C#N)C)C
InChI:   InChI=1/C7H8N4O/c1-5(12)10-7-6(3-8)4-9-11(7)2/h4H,1-2H3,(H,10,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.168 g/mol  logS: -0.58657  SlogP: 0.609384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493813  Sterimol/B1: 2.41613  Sterimol/B2: 2.60964  Sterimol/B3: 4.54468
  Sterimol/B4: 5.31315  Sterimol/L: 10.6137 
 
 Surface and Volume Properties
  Accessible surface: 351.363  Positive charged surface: 231.701  Negative charged surface: 119.662  Volume: 152.875
  Hydrophobic surface: 216.164  Hydrophilic surface: 135.199
 
 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.