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NIH-ZINC00958994

 MMsINC code: MMs02522400
Type: Neutral
Formula: C17H15ClF3N5O4
SMILES:   Clc1cc2OC(Oc2cc1)(NC(=O)Nc1ncnc(N2CCOCC2)c1)C(F)(F)F
InChI:   InChI=1/C17H15ClF3N5O4/c18-10-1-2-11-12(7-10)30-17(29-11,16(19,20)21)25-15(27)24-13-8-14(23-9-22-13)26-3-5-28-6-4-26/h1-2,7-9H,3-6H2,(H2,22,23,24,25,27)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.785 g/mol  logS: -5.1456  SlogP: 3.1955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049079  Sterimol/B1: 3.30958  Sterimol/B2: 3.38189  Sterimol/B3: 4.56257
  Sterimol/B4: 8.06787  Sterimol/L: 16.4613 
 
 Surface and Volume Properties
  Accessible surface: 627.415  Positive charged surface: 364.594  Negative charged surface: 262.821  Volume: 342.625
  Hydrophobic surface: 381.403  Hydrophilic surface: 246.012
 
 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: no related molecules available.