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PUBCHEM-ZINC01553167

 MMsINC code: MMs02814312
Type: Neutral
Formula: C17H15FN4O
SMILES:   Fc1c2c3c(c(cc2NCCN)-c2[nH]ccc2)C(=O)Nc3cc1
InChI:   InChI=1/C17H15FN4O/c18-10-3-4-12-16-14(17(23)22-12)9(11-2-1-6-20-11)8-13(15(10)16)21-7-5-19/h1-4,6,8,20-21H,5,7,19H2,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.332 g/mol  logS: -4.20845  SlogP: 2.9103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028044  Sterimol/B1: 2.40058  Sterimol/B2: 2.49565  Sterimol/B3: 3.06841
  Sterimol/B4: 10.6315  Sterimol/L: 13.5378 
 
 Surface and Volume Properties
  Accessible surface: 526.466  Positive charged surface: 332.516  Negative charged surface: 183.113  Volume: 281.75
  Hydrophobic surface: 337.321  Hydrophilic surface: 189.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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


MMs02814313
PUBCHEM-ZINC01553167