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PUBCHEM-ZINC02012147

 MMsINC code: MMs02849886
Type: Neutral
Formula: C17H20ClN5O3
SMILES:   Clc1cc2N=C3C(=NC(=O)NC3=O)N(c2cc1)CC(O)CN(CC)CC
InChI:   InChI=1/C17H20ClN5O3/c1-3-22(4-2)8-11(24)9-23-13-6-5-10(18)7-12(13)19-14-15(23)20-17(26)21-16(14)25/h5-7,11,24H,3-4,8-9H2,1-2H3,(H,21,25,26)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=78.3635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.832 g/mol  logS: -4.02897  SlogP: 1.5835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065249  Sterimol/B1: 2.38869  Sterimol/B2: 4.23127  Sterimol/B3: 5.13546
  Sterimol/B4: 8.5351  Sterimol/L: 15.2771 
 
 Surface and Volume Properties
  Accessible surface: 601.388  Positive charged surface: 349.679  Negative charged surface: 251.709  Volume: 335.125
  Hydrophobic surface: 362.073  Hydrophilic surface: 239.315
 
 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


MMs02849887
PUBCHEM-ZINC02012147