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CHEMDIV-ZINC07004221

 MMsINC code: MMs01070333
Type: Neutral
Formula: C19H20ClN5O2
SMILES:   Clc1ccc(cc1)CNC(=O)C1CCCN(C1)c1ncnc2onc(c12)C
InChI:   InChI=1/C19H20ClN5O2/c1-12-16-17(22-11-23-19(16)27-24-12)25-8-2-3-14(10-25)18(26)21-9-13-4-6-15(20)7-5-13/h4-7,11,14H,2-3,8-10H2,1H3,(H,21,26)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=92.9297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.855 g/mol  logS: -5.08095  SlogP: 3.37882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883027  Sterimol/B1: 2.31013  Sterimol/B2: 3.62818  Sterimol/B3: 4.65987
  Sterimol/B4: 6.95802  Sterimol/L: 18.9181 
 
 Surface and Volume Properties
  Accessible surface: 631.495  Positive charged surface: 373.517  Negative charged surface: 254.685  Volume: 350
  Hydrophobic surface: 480.946  Hydrophilic surface: 150.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.