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IFLAB-ZINC04243155

 MMsINC code: MMs02028326
Type: Neutral
Formula: C10H10FN3
SMILES:   Fc1cc(-n2nc(cc2N)C)ccc1
InChI:   InChI=1/C10H10FN3/c1-7-5-10(12)14(13-7)9-4-2-3-8(11)6-9/h2-6H,12H2,1H3

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Potential Energy
Epot(MMFF94)=64.9447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.209 g/mol  logS: -2.1793  SlogP: 1.90202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378544  Sterimol/B1: 2.52811  Sterimol/B2: 2.82418  Sterimol/B3: 2.90165
  Sterimol/B4: 5.58996  Sterimol/L: 12.3959 
 
 Surface and Volume Properties
  Accessible surface: 383.994  Positive charged surface: 206.28  Negative charged surface: 177.715  Volume: 178.75
  Hydrophobic surface: 324.148  Hydrophilic surface: 59.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.