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ANALYTICONDISCOVERY-ZINC05439346

 MMsINC code: MMs00038312
Type: Neutral
Formula: C21H19N5O2
SMILES:   O=C1N2C(C3CC(CN(C3)C(=O)c3ccncc3)C2)=C(C=C1)c1cncnc1
InChI:   InChI=1/C21H19N5O2/c27-19-2-1-18(17-8-23-13-24-9-17)20-16-7-14(11-26(19)20)10-25(12-16)21(28)15-3-5-22-6-4-15/h1-6,8-9,13-14,16H,7,10-12H2/t14-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=137.197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.416 g/mol  logS: -2.4721  SlogP: 1.7732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237036  Sterimol/B1: 2.54467  Sterimol/B2: 3.2096  Sterimol/B3: 5.40336
  Sterimol/B4: 6.87367  Sterimol/L: 15.1885 
 
 Surface and Volume Properties
  Accessible surface: 552.053  Positive charged surface: 402.728  Negative charged surface: 149.325  Volume: 341.875
  Hydrophobic surface: 418.014  Hydrophilic surface: 134.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.