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IBS-ZINC02255909

 MMsINC code: MMs01816345
Type: Neutral
Formula: C20H19N5O2
SMILES:   O=C1N(C(=O)C2C1CC=CC2)c1nc2n(n1)C(CC(N2)=C)c1ccccc1
InChI:   InChI=1/C20H19N5O2/c1-12-11-16(13-7-3-2-4-8-13)25-19(21-12)22-20(23-25)24-17(26)14-9-5-6-10-15(14)18(24)27/h2-8,14-16H,1,9-11H2,(H,21,22,23)/t14-,15+,16-/m1/s1

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Potential Energy
Epot(MMFF94)=58.6706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.405 g/mol  logS: -3.80148  SlogP: 2.7479  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0879532  Sterimol/B1: 2.50668  Sterimol/B2: 3.17326  Sterimol/B3: 4.53302
  Sterimol/B4: 9.86932  Sterimol/L: 14.2605 
 
 Surface and Volume Properties
  Accessible surface: 606.164  Positive charged surface: 371.831  Negative charged surface: 234.333  Volume: 333.875
  Hydrophobic surface: 410.994  Hydrophilic surface: 195.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.