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APOLLO-ZINC00160421

 MMsINC code: MMs00045803
Type: Neutral
Formula: C6H6N4O
SMILES:   o1nc2c(n1)ccc(N)c2N
InChI:   InChI=1/C6H6N4O/c7-3-1-2-4-6(5(3)8)10-11-9-4/h1-2H,7-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.141 g/mol  logS: -1.28129  SlogP: 0.3872  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.02364e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09832  Sterimol/B3: 2.43622
  Sterimol/B4: 5.76115  Sterimol/L: 9.34943 
 
 Surface and Volume Properties
  Accessible surface: 297.781  Positive charged surface: 184.293  Negative charged surface: 113.488  Volume: 127.5
  Hydrophobic surface: 94.9623  Hydrophilic surface: 202.8187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.