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IFLAB-ZINC04063574

MMsINC code: MMs02011598

Type: Neutral
Formula: C14H13N3O2
SMILES:   O=C(NC(=O)Nc1nc(ccc1)C)c1ccccc1
InChI:   InChI=1/C14H13N3O2/c1-10-6-5-9-12(15-10)16-14(19)17-13(18)11-7-3-2-4-8-11/h2-9H,1H3,(H2,15,16,17,18,19)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=45.9697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.277 g/mol  logS: -2.94991  SlogP: 2.35192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0031255  Sterimol/B1: 2.10054  Sterimol/B2: 2.19159  Sterimol/B3: 2.51283
  Sterimol/B4: 6.5526  Sterimol/L: 16.3673 
 
 Surface and Volume Properties
  Accessible surface: 492.904  Positive charged surface: 285.493  Negative charged surface: 207.411  Volume: 243.125
  Hydrophobic surface: 387.552  Hydrophilic surface: 105.352
 
 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.