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CHEMDIV-ZINC00208688

 MMsINC code: MMs00839968
Type: Neutral
Formula: C19H16N4
SMILES:   n12nc(C)c(c1N=CC(c1ccccc1)=C2N)-c1ccccc1
InChI:   InChI=1/C19H16N4/c1-13-17(15-10-6-3-7-11-15)19-21-12-16(18(20)23(19)22-13)14-8-4-2-5-9-14/h2-12H,20H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.365 g/mol  logS: -5.16782  SlogP: 3.85892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594026  Sterimol/B1: 2.50652  Sterimol/B2: 2.53645  Sterimol/B3: 4.22656
  Sterimol/B4: 7.18328  Sterimol/L: 16.6506 
 
 Surface and Volume Properties
  Accessible surface: 551.3  Positive charged surface: 335.753  Negative charged surface: 215.547  Volume: 300.125
  Hydrophobic surface: 463.834  Hydrophilic surface: 87.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.