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OAKWOOD-ZINC04291311

 MMsINC code: MMs02551595
Type: Neutral
Formula: C9H13F2N3
SMILES:   FC(F)C1n2nc(cc2NC(C1)C)C
InChI:   InChI=1/C9H13F2N3/c1-5-3-7(9(10)11)14-8(12-5)4-6(2)13-14/h4-5,7,9,12H,3H2,1-2H3/t5-,7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.0853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.22 g/mol  logS: -1.34197  SlogP: 2.71722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760285  Sterimol/B1: 3.01548  Sterimol/B2: 3.11835  Sterimol/B3: 3.4169
  Sterimol/B4: 5.36541  Sterimol/L: 11.6626 
 
 Surface and Volume Properties
  Accessible surface: 390.167  Positive charged surface: 246.79  Negative charged surface: 143.377  Volume: 180.875
  Hydrophobic surface: 270.714  Hydrophilic surface: 119.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.