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NCID-ZINC01699127

 MMsINC code: MMs02329329
Type: Neutral
Formula: C6H6N4O
SMILES:   O=C1NN(c2nccnc12)C
InChI:   InChI=1/C6H6N4O/c1-10-5-4(6(11)9-10)7-2-3-8-5/h2-3H,1H3,(H,9,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.141 g/mol  logS: 0.56986  SlogP: -0.4288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209539  Sterimol/B1: 2.09864  Sterimol/B2: 2.34033  Sterimol/B3: 2.513
  Sterimol/B4: 6.16998  Sterimol/L: 9.93981 
 
 Surface and Volume Properties
  Accessible surface: 312.498  Positive charged surface: 243.006  Negative charged surface: 69.4921  Volume: 131.125
  Hydrophobic surface: 180.663  Hydrophilic surface: 131.835
 
 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.