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PUBCHEM-ZINC00557617

 MMsINC code: MMs02702366
Type: Neutral
Formula: C14H13ClN4O
SMILES:   Clc1n(C)c(nc1)-c1[nH]nc(c1)-c1cc(ccc1O)C
InChI:   InChI=1/C14H13ClN4O/c1-8-3-4-12(20)9(5-8)10-6-11(18-17-10)14-16-7-13(15)19(14)2/h3-7,20H,1-2H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.738 g/mol  logS: -4.52631  SlogP: 3.50382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0113568  Sterimol/B1: 2.40383  Sterimol/B2: 2.51858  Sterimol/B3: 2.52085
  Sterimol/B4: 5.89392  Sterimol/L: 16.7061 
 
 Surface and Volume Properties
  Accessible surface: 515.082  Positive charged surface: 294.6  Negative charged surface: 220.482  Volume: 263.625
  Hydrophobic surface: 420.182  Hydrophilic surface: 94.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.