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CHEMDIV-ZINC05031460

 MMsINC code: MMs00980700
Type: Neutral
Formula: C19H16N4O
SMILES:   O=C1N(C=Nc2n(ncc12)-c1ccccc1)C(C)c1ccccc1
InChI:   InChI=1/C19H16N4O/c1-14(15-8-4-2-5-9-15)22-13-20-18-17(19(22)24)12-21-23(18)16-10-6-3-7-11-16/h2-14H,1H3/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.364 g/mol  logS: -4.54202  SlogP: 3.8446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101458  Sterimol/B1: 1.969  Sterimol/B2: 3.58527  Sterimol/B3: 6.08675
  Sterimol/B4: 6.09769  Sterimol/L: 16.0732 
 
 Surface and Volume Properties
  Accessible surface: 559.428  Positive charged surface: 307.129  Negative charged surface: 252.299  Volume: 308.375
  Hydrophobic surface: 476.878  Hydrophilic surface: 82.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  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.