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NCID-ZINC01695827

 MMsINC code: MMs02326678
Type: Neutral
Formula: C21H18N6O2
SMILES:   O=C(NCCCNC(=O)c1nc2c(nc1)cccc2)c1nc2c(nc1)cccc2
InChI:   InChI=1/C21H18N6O2/c28-20(18-12-24-14-6-1-3-8-16(14)26-18)22-10-5-11-23-21(29)19-13-25-15-7-2-4-9-17(15)27-19/h1-4,6-9,12-13H,5,10-11H2,(H,22,28)(H,23,29)

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Potential Energy
Epot(MMFF94)=119.76 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.415 g/mol  logS: -2.57749  SlogP: 2.1229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0031433  Sterimol/B1: 2.37481  Sterimol/B2: 2.37606  Sterimol/B3: 3.15831
  Sterimol/B4: 7.45348  Sterimol/L: 21.5071 
 
 Surface and Volume Properties
  Accessible surface: 681.795  Positive charged surface: 438.862  Negative charged surface: 242.932  Volume: 362.125
  Hydrophobic surface: 503.065  Hydrophilic surface: 178.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.