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PUBCHEM-ZINC05172968

 MMsINC code: MMs03220208
Type: Neutral
Formula: C21H18FN5O3
SMILES:   Fc1ccc(NC(=O)C(n2c3c(nc2)N(C)C(=O)N(C)C3=O)c2ccccc2)cc1
InChI:   InChI=1/C21H18FN5O3/c1-25-18-17(20(29)26(2)21(25)30)27(12-23-18)16(13-6-4-3-5-7-13)19(28)24-15-10-8-14(22)9-11-15/h3-12,16H,1-2H3,(H,24,28)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.405 g/mol  logS: -4.74764  SlogP: 2.9876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177469  Sterimol/B1: 2.25082  Sterimol/B2: 4.83756  Sterimol/B3: 6.99497
  Sterimol/B4: 8.14633  Sterimol/L: 16.0977 
 
 Surface and Volume Properties
  Accessible surface: 638.751  Positive charged surface: 396.261  Negative charged surface: 242.49  Volume: 361.875
  Hydrophobic surface: 525.968  Hydrophilic surface: 112.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.