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ANALYTICONDISCOVERY-ZINC05397012

 MMsINC code: MMs00035928
Type: Neutral
Formula: C21H19N5O2
SMILES:   O=C1N2C(C3CC(CN(C3)C(=O)c3cncnc3)C2)=CC=C1c1cccnc1
InChI:   InChI=1/C21H19N5O2/c27-20(17-8-23-13-24-9-17)25-10-14-6-16(12-25)19-4-3-18(21(28)26(19)11-14)15-2-1-5-22-7-15/h1-5,7-9,13-14,16H,6,10-12H2/t14-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=110.775 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: 0.150868  Sterimol/B1: 3.75625  Sterimol/B2: 4.82903  Sterimol/B3: 4.92453
  Sterimol/B4: 7.10201  Sterimol/L: 13.9195 
 
 Surface and Volume Properties
  Accessible surface: 558.123  Positive charged surface: 403.549  Negative charged surface: 154.573  Volume: 342.25
  Hydrophobic surface: 429.054  Hydrophilic surface: 129.069
 
 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.