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KEYORGANICS-ZINC03162361

 MMsINC code: MMs02113670
Type: Neutral
Formula: C21H18N4O3
SMILES:   o1nc(-c2ccccc2)c(NC(=O)Nc2c(noc2C)-c2ccccc2)c1C
InChI:   InChI=1/C21H18N4O3/c1-13-17(19(24-27-13)15-9-5-3-6-10-15)22-21(26)23-18-14(2)28-25-20(18)16-11-7-4-8-12-16/h3-12H,1-2H3,(H2,22,23,26)

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Potential Energy
Epot(MMFF94)=133.852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.4 g/mol  logS: -5.96189  SlogP: 5.25744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149746  Sterimol/B1: 2.17448  Sterimol/B2: 2.51118  Sterimol/B3: 6.58946
  Sterimol/B4: 8.70392  Sterimol/L: 16.4342 
 
 Surface and Volume Properties
  Accessible surface: 626.333  Positive charged surface: 322.749  Negative charged surface: 303.585  Volume: 350.25
  Hydrophobic surface: 544.382  Hydrophilic surface: 81.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.