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PUBCHEM-ZINC06191424

 MMsINC code: MMs03591540
Type: Neutral
Formula: C17H21FN5O3+
SMILES:   Fc1ccccc1CN1C(=O)C=2N(C)/C(=[N+](\CCO)/C)/NC=2N(C)C1=O
InChI:   InChI=1/C17H20FN5O3/c1-20(8-9-24)16-19-14-13(21(16)2)15(25)23(17(26)22(14)3)10-11-6-4-5-7-12(11)18/h4-7,24H,8-10H2,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.385 g/mol  logS: -2.50275  SlogP: 0.1808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779789  Sterimol/B1: 1.98654  Sterimol/B2: 3.42065  Sterimol/B3: 4.23666
  Sterimol/B4: 8.04617  Sterimol/L: 15.9966 
 
 Surface and Volume Properties
  Accessible surface: 583.376  Positive charged surface: 457.262  Negative charged surface: 126.114  Volume: 327
  Hydrophobic surface: 457.823  Hydrophilic surface: 125.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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.