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PUBCHEM-ZINC05376986

 MMsINC code: MMs03250568
Type: Neutral
Formula: C17H16ClN3O
SMILES:   Clc1ccc(cc1)C(O)C1(n2nnc3c2cccc3)CC1C
InChI:   InChI=1/C17H16ClN3O/c1-11-10-17(11,16(22)12-6-8-13(18)9-7-12)21-15-5-3-2-4-14(15)19-20-21/h2-9,11,16,22H,10H2,1H3/t11-,16+,17+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.2016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.788 g/mol  logS: -4.10447  SlogP: 3.9604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.257953  Sterimol/B1: 2.18326  Sterimol/B2: 2.47258  Sterimol/B3: 5.80298
  Sterimol/B4: 8.47948  Sterimol/L: 13.1644 
 
 Surface and Volume Properties
  Accessible surface: 509.92  Positive charged surface: 234.5  Negative charged surface: 275.42  Volume: 293.25
  Hydrophobic surface: 421.855  Hydrophilic surface: 88.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.