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PUBCHEM-ZINC06519652

 MMsINC code: MMs03778323
Type: Neutral
Formula: C18H18FN5O
SMILES:   Fc1ccccc1NC(=O)C(Cc1ccc(cc1)CC)c1[nH]nnn1
InChI:   InChI=1/C18H18FN5O/c1-2-12-7-9-13(10-8-12)11-14(17-21-23-24-22-17)18(25)20-16-6-4-3-5-15(16)19/h3-10,14H,2,11H2,1H3,(H,20,25)(H,21,22,23,24)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.374 g/mol  logS: -4.18679  SlogP: 2.86614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372915  Sterimol/B1: 2.85683  Sterimol/B2: 3.48817  Sterimol/B3: 3.49114
  Sterimol/B4: 5.93078  Sterimol/L: 18.8012 
 
 Surface and Volume Properties
  Accessible surface: 576.526  Positive charged surface: 307.174  Negative charged surface: 239.714  Volume: 314
  Hydrophobic surface: 458.582  Hydrophilic surface: 117.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03778324
PUBCHEM-ZINC06519652