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PUBCHEM-ZINC03796033

MMsINC code: MMs03076424

Type: Neutral
Formula: C17H18FN3O4
SMILES:   Fc1cc2c3N(C=C(C(O)=O)C2=O)C(COc3c1N1CC(N)(C1)C)C
InChI:   InChI=1/C17H18FN3O4/c1-8-5-25-15-12-9(14(22)10(16(23)24)4-21(8)12)3-11(18)13(15)20-6-17(2,19)7-20/h3-4,8H,5-7,19H2,1-2H3,(H,23,24)/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=190.831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.346 g/mol  logS: -2.96027  SlogP: 1.1152  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0748493  Sterimol/B1: 2.52938  Sterimol/B2: 2.69997  Sterimol/B3: 4.79344
  Sterimol/B4: 7.82436  Sterimol/L: 15.2632 
 
 Surface and Volume Properties
  Accessible surface: 544.336  Positive charged surface: 330.068  Negative charged surface: 174.855  Volume: 299.125
  Hydrophobic surface: 301.952  Hydrophilic surface: 242.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.