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FDA-ZINC00000440

 MMsINC code: MMs01724769
Type: Neutral
Formula: C16H13ClN2O
SMILES:   Clc1ccc(cc1)C1(O)N2C(=NCC2)c2c1cccc2
InChI:   InChI=1/C16H13ClN2O/c17-12-7-5-11(6-8-12)16(20)14-4-2-1-3-13(14)15-18-9-10-19(15)16/h1-8,20H,9-10H2/t16-/m1/s1

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Drug Similarity  
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Potential Energy
Epot(MMFF94)=84.2825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.746 g/mol  logS: -4.14664  SlogP: 2.9207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231343  Sterimol/B1: 3.11357  Sterimol/B2: 3.23324  Sterimol/B3: 4.91081
  Sterimol/B4: 7.93418  Sterimol/L: 12.7805 
 
 Surface and Volume Properties
  Accessible surface: 487.606  Positive charged surface: 259.901  Negative charged surface: 227.705  Volume: 264.25
  Hydrophobic surface: 420.435  Hydrophilic surface: 67.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.