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APOLLO-ZINC02570340

 MMsINC code: MMs00054514
Type: Neutral
Formula: C5H6N4O
SMILES:   O\N=C\Nc1ncccn1
InChI:   InChI=1/C5H6N4O/c10-9-4-8-5-6-2-1-3-7-5/h1-4,10H,(H,6,7,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.3475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.13 g/mol  logS: -0.80307  SlogP: 0.306  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.11636e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09828  Sterimol/B3: 3.20253
  Sterimol/B4: 4.41958  Sterimol/L: 10.1915 
 
 Surface and Volume Properties
  Accessible surface: 310.6  Positive charged surface: 241.963  Negative charged surface: 68.6364  Volume: 125.125
  Hydrophobic surface: 159.25  Hydrophilic surface: 151.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.