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ENAMINE-ZINC04865298

 MMsINC code: MMs01559842
Type: Neutral
Formula: C16H13N5O2
SMILES:   o1cccc1C(=O)Nc1n(nc(c1)C)-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C16H13N5O2/c1-10-9-14(19-15(22)13-7-4-8-23-13)21(20-10)16-17-11-5-2-3-6-12(11)18-16/h2-9H,1H3,(H,17,18)(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.313 g/mol  logS: -4.90644  SlogP: 2.90232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00386618  Sterimol/B1: 2.06802  Sterimol/B2: 2.09815  Sterimol/B3: 2.51198
  Sterimol/B4: 11.2832  Sterimol/L: 14.9287 
 
 Surface and Volume Properties
  Accessible surface: 549.684  Positive charged surface: 298.618  Negative charged surface: 251.066  Volume: 281.375
  Hydrophobic surface: 459.228  Hydrophilic surface: 90.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.