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MAYBRIDGE-ZINC00083446

 MMsINC code: MMs02129274
Type: Neutral
Formula: C7H7N3O2
SMILES:   O=C(NC(=O)N)c1cccnc1
InChI:   InChI=1/C7H7N3O2/c8-7(12)10-6(11)5-2-1-3-9-4-5/h1-4H,(H3,8,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.9451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.152 g/mol  logS: -0.60739  SlogP: -0.1099  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.30677e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09776  Sterimol/B3: 3.17476
  Sterimol/B4: 4.03471  Sterimol/L: 11.9278 
 
 Surface and Volume Properties
  Accessible surface: 334.947  Positive charged surface: 221.664  Negative charged surface: 113.283  Volume: 146.75
  Hydrophobic surface: 164.646  Hydrophilic surface: 170.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.