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PUBCHEM-ZINC05162955

MMsINC code: MMs03218498

Type: Neutral
Formula: C11H11N3O2
SMILES:   O=C1NC(=CC1)C(=O)NCc1ncccc1
InChI:   InChI=1/C11H11N3O2/c15-10-5-4-9(14-10)11(16)13-7-8-3-1-2-6-12-8/h1-4,6H,5,7H2,(H,13,16)(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=39.4474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.228 g/mol  logS: -1.20049  SlogP: 0.368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.069915  Sterimol/B1: 2.41616  Sterimol/B2: 4.16433  Sterimol/B3: 4.46914
  Sterimol/B4: 4.74807  Sterimol/L: 13.7312 
 
 Surface and Volume Properties
  Accessible surface: 437.466  Positive charged surface: 284.016  Negative charged surface: 153.45  Volume: 204.25
  Hydrophobic surface: 277.341  Hydrophilic surface: 160.125
 
 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.