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NCID-ZINC05496189

 MMsINC code: MMs02467600
Type: Neutral
Formula: C21H19FN4O3
SMILES:   Fc1ccc(-n2nc(c3nc4cc(C)c(cc4nc23)C)C2OCC(O)C2O)cc1
InChI:   InChI=1/C21H19FN4O3/c1-10-7-14-15(8-11(10)2)24-21-18(23-14)17(20-19(28)16(27)9-29-20)25-26(21)13-5-3-12(22)4-6-13/h3-8,16,19-20,27-28H,9H2,1-2H3/t16-,19-,20+/m1/s1

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Potential Energy
Epot(MMFF94)=159.945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.406 g/mol  logS: -5.14623  SlogP: 2.61324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496631  Sterimol/B1: 2.71264  Sterimol/B2: 3.10168  Sterimol/B3: 3.59527
  Sterimol/B4: 11.0557  Sterimol/L: 15.7164 
 
 Surface and Volume Properties
  Accessible surface: 651.85  Positive charged surface: 403.138  Negative charged surface: 248.712  Volume: 354.625
  Hydrophobic surface: 507.43  Hydrophilic surface: 144.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.