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IFLAB-ZINC04479081

 MMsINC code: MMs02052560
Type: Neutral
Formula: C21H18ClN5O2
SMILES:   Clc1ccccc1CNC(=O)CN1C=Nc2n(ncc2C1=O)-c1ccccc1C
InChI:   InChI=1/C21H18ClN5O2/c1-14-6-2-5-9-18(14)27-20-16(11-25-27)21(29)26(13-24-20)12-19(28)23-10-15-7-3-4-8-17(15)22/h2-9,11,13H,10,12H2,1H3,(H,23,28)

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Potential Energy
Epot(MMFF94)=92.6974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.861 g/mol  logS: -5.28214  SlogP: 3.53252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028525  Sterimol/B1: 2.88449  Sterimol/B2: 3.61747  Sterimol/B3: 3.89108
  Sterimol/B4: 6.44957  Sterimol/L: 20.7503 
 
 Surface and Volume Properties
  Accessible surface: 670.008  Positive charged surface: 374.458  Negative charged surface: 295.55  Volume: 369.375
  Hydrophobic surface: 551.75  Hydrophilic surface: 118.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.