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NCID-ZINC01617011

 MMsINC code: MMs02266305
Type: Neutral
Formula: C7H7N3O2
SMILES:   O(C)C=1NC(=O)c2cc[nH]c2N=1
InChI:   InChI=1/C7H7N3O2/c1-12-7-9-5-4(2-3-8-5)6(11)10-7/h2-3H,1H3,(H2,8,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.589298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.152 g/mol  logS: -1.02275  SlogP: 0.392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141886  Sterimol/B1: 2.37452  Sterimol/B2: 2.3746  Sterimol/B3: 3.16154
  Sterimol/B4: 5.34331  Sterimol/L: 11.113 
 
 Surface and Volume Properties
  Accessible surface: 337.158  Positive charged surface: 219.696  Negative charged surface: 117.462  Volume: 146.125
  Hydrophobic surface: 178.516  Hydrophilic surface: 158.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.