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IBS-ZINC02270398

 MMsINC code: MMs01819898
Type: Neutral
Formula: C18H22FN5O3
SMILES:   Fc1ccc(cc1)Cn1c2c(nc1NC(CCO)C)N(C)C(=O)N(C)C2=O
InChI:   InChI=1/C18H22FN5O3/c1-11(8-9-25)20-17-21-15-14(16(26)23(3)18(27)22(15)2)24(17)10-12-4-6-13(19)7-5-12/h4-7,11,25H,8-10H2,1-3H3,(H,20,21)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.44198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.404 g/mol  logS: -3.47585  SlogP: 2.1615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133502  Sterimol/B1: 2.51022  Sterimol/B2: 2.58112  Sterimol/B3: 4.9442
  Sterimol/B4: 10.1439  Sterimol/L: 14.8161 
 
 Surface and Volume Properties
  Accessible surface: 603.996  Positive charged surface: 427.807  Negative charged surface: 176.189  Volume: 344.125
  Hydrophobic surface: 440.956  Hydrophilic surface: 163.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.