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AURORAFEINCHEMIE-ZINC06666311

 MMsINC code: MMs00478683
Type: Neutral
Formula: C16H15N4O2-
SMILES:   O=C1N2C=CC=C[C-]2NC(C)=C1CC(=O)Nc1ncccc1
InChI:   InChI=1/C16H15N4O2/c1-11-12(10-15(21)19-13-6-2-4-8-17-13)16(22)20-9-5-3-7-14(20)18-11/h2-9,18H,10H2,1H3,(H,17,19,21)/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.322 g/mol  logS: -2.05742  SlogP: 1.68899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977072  Sterimol/B1: 2.31899  Sterimol/B2: 3.20625  Sterimol/B3: 4.45683
  Sterimol/B4: 7.26899  Sterimol/L: 16.3425 
 
 Surface and Volume Properties
  Accessible surface: 527.74  Positive charged surface: 317.674  Negative charged surface: 210.066  Volume: 277.625
  Hydrophobic surface: 400.082  Hydrophilic surface: 127.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 1  Basic groups: 0
  Chiral centers: 1
 
 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.