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CHEMDIV-ZINC06317471

MMsINC code: MMs00998410

Type: Neutral
Formula: C12H13N3O2
SMILES:   O=C1Nc2cc(ccc2NC1)C(=O)NCC=C
InChI:   InChI=1/C12H13N3O2/c1-2-5-13-12(17)8-3-4-9-10(6-8)15-11(16)7-14-9/h2-4,6,14H,1,5,7H2,(H,13,17)(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=61.8227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.255 g/mol  logS: -2.17463  SlogP: 0.9664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194795  Sterimol/B1: 2.23413  Sterimol/B2: 3.35654  Sterimol/B3: 3.73416
  Sterimol/B4: 4.30121  Sterimol/L: 15.4692 
 
 Surface and Volume Properties
  Accessible surface: 455.583  Positive charged surface: 288.203  Negative charged surface: 167.38  Volume: 220.375
  Hydrophobic surface: 239.505  Hydrophilic surface: 216.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.