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IBS-ZINC01243387

 MMsINC code: MMs01763384
Type: Neutral
Formula: C19H17ClN4O2
SMILES:   Clc1n(nc(C)c1\C=N\NC(=O)C(O)c1ccccc1)-c1ccccc1
InChI:   InChI=1/C19H17ClN4O2/c1-13-16(18(20)24(23-13)15-10-6-3-7-11-15)12-21-22-19(26)17(25)14-8-4-2-5-9-14/h2-12,17,25H,1H3,(H,22,26)/b21-12+/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=130.793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.824 g/mol  logS: -4.84846  SlogP: 3.11332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641838  Sterimol/B1: 2.13894  Sterimol/B2: 3.30971  Sterimol/B3: 4.76934
  Sterimol/B4: 8.38982  Sterimol/L: 17.6025 
 
 Surface and Volume Properties
  Accessible surface: 623.65  Positive charged surface: 323.2  Negative charged surface: 300.451  Volume: 339.75
  Hydrophobic surface: 511.769  Hydrophilic surface: 111.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.