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COMGENEX-ZINC06773147

 MMsINC code: MMs01205030
Type: Neutral
Formula: C21H21FN4O4
SMILES:   Fc1cc([N+](=O)[O-])ccc1Oc1n(nc(C(=O)NCC(C)C)c1C)-c1ccccc1
InChI:   InChI=1/C21H21FN4O4/c1-13(2)12-23-20(27)19-14(3)21(25(24-19)15-7-5-4-6-8-15)30-18-10-9-16(26(28)29)11-17(18)22/h4-11,13H,12H2,1-3H3,(H,23,27)

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Potential Energy
Epot(MMFF94)=115.823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.421 g/mol  logS: -5.90824  SlogP: 4.40612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118721  Sterimol/B1: 2.14116  Sterimol/B2: 2.22114  Sterimol/B3: 7.16537
  Sterimol/B4: 9.34035  Sterimol/L: 18.2107 
 
 Surface and Volume Properties
  Accessible surface: 682.417  Positive charged surface: 365.189  Negative charged surface: 317.228  Volume: 373.75
  Hydrophobic surface: 511.021  Hydrophilic surface: 171.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.