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NCID-ZINC00339442

 MMsINC code: MMs02214280
Type: Neutral
Formula: C7H6N4O2
SMILES:   O=C1N(C)C(=O)Nc2nccnc12
InChI:   InChI=1/C7H6N4O2/c1-11-6(12)4-5(10-7(11)13)9-3-2-8-4/h2-3H,1H3,(H,9,10,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.9328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.151 g/mol  logS: 0.22019  SlogP: 0.0941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013601  Sterimol/B1: 2.09931  Sterimol/B2: 2.51311  Sterimol/B3: 3.4433
  Sterimol/B4: 4.46061  Sterimol/L: 10.874 
 
 Surface and Volume Properties
  Accessible surface: 336.121  Positive charged surface: 248.202  Negative charged surface: 87.9195  Volume: 147.875
  Hydrophobic surface: 172.58  Hydrophilic surface: 163.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.