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PUBCHEM-ZINC05918992

 MMsINC code: MMs03443450
Type: Neutral
Formula: C6H7N3O2
SMILES:   O(C)c1cnc(nc1)C(=O)N
InChI:   InChI=1/C6H7N3O2/c1-11-4-2-8-6(5(7)10)9-3-4/h2-3H,1H3,(H2,7,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.141 g/mol  logS: -0.42206  SlogP: -0.4159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125514  Sterimol/B1: 2.3742  Sterimol/B2: 2.37492  Sterimol/B3: 2.54684
  Sterimol/B4: 4.71636  Sterimol/L: 11.6521 
 
 Surface and Volume Properties
  Accessible surface: 328.268  Positive charged surface: 255.482  Negative charged surface: 72.7864  Volume: 137
  Hydrophobic surface: 175.527  Hydrophilic surface: 152.741
 
 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.