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NCID-ZINC00399352

 MMsINC code: MMs02216035
Type: Neutral
Formula: C6H8N4O
SMILES:   OCCn1ncc(C#N)c1N
InChI:   InChI=1/C6H8N4O/c7-3-5-4-9-10(1-2-11)6(5)8/h4,11H,1-2,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.157 g/mol  logS: 0.10454  SlogP: -0.404316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902595  Sterimol/B1: 2.2969  Sterimol/B2: 2.62476  Sterimol/B3: 2.89873
  Sterimol/B4: 5.38993  Sterimol/L: 11.8389 
 
 Surface and Volume Properties
  Accessible surface: 340.199  Positive charged surface: 234.077  Negative charged surface: 106.122  Volume: 142
  Hydrophobic surface: 143.766  Hydrophilic surface: 196.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.