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ACROSORGANICS-ZINC00039504

 MMsINC code: MMs00002960
Type: Neutral
Formula: C6H6N4O
SMILES:   O(C)c1ncnc2[nH]cnc12
InChI:   InChI=1/C6H6N4O/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.4066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.141 g/mol  logS: -1.83358  SlogP: 0.3615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168132  Sterimol/B1: 2.37171  Sterimol/B2: 2.3774  Sterimol/B3: 2.76646
  Sterimol/B4: 5.34928  Sterimol/L: 10.1027 
 
 Surface and Volume Properties
  Accessible surface: 319.648  Positive charged surface: 270.539  Negative charged surface: 49.1097  Volume: 134.375
  Hydrophobic surface: 189.803  Hydrophilic surface: 129.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.