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PUBCHEM-ZINC02003894

 MMsINC code: MMs02845067
Type: Neutral
Formula: C17H19Cl2N5O3
SMILES:   Clc1cc2N(C3=NC(=O)NC(=O)C3=Nc2cc1Cl)CC(O)CN(CC)CC
InChI:   InChI=1/C17H19Cl2N5O3/c1-3-23(4-2)7-9(25)8-24-13-6-11(19)10(18)5-12(13)20-14-15(24)21-17(27)22-16(14)26/h5-6,9,25H,3-4,7-8H2,1-2H3,(H,22,26,27)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=81.8964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.277 g/mol  logS: -4.76326  SlogP: 2.2369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657002  Sterimol/B1: 2.39798  Sterimol/B2: 4.22371  Sterimol/B3: 5.10357
  Sterimol/B4: 8.56532  Sterimol/L: 15.2779 
 
 Surface and Volume Properties
  Accessible surface: 613.229  Positive charged surface: 332.754  Negative charged surface: 280.475  Volume: 348.75
  Hydrophobic surface: 375.849  Hydrophilic surface: 237.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs02845068
PUBCHEM-ZINC02003894