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NCID-ZINC05841221

 MMsINC code: MMs02505670
Type: Neutral
Formula: C12H15FN4O3
SMILES:   FC1CC(OC1n1c2ncnc(OCC)c2nc1)CO
InChI:   InChI=1/C12H15FN4O3/c1-2-19-11-9-10(14-5-15-11)17(6-16-9)12-8(13)3-7(4-18)20-12/h5-8,12,18H,2-4H2,1H3/t7-,8-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.275 g/mol  logS: -2.54993  SlogP: 1.3583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416468  Sterimol/B1: 2.46491  Sterimol/B2: 3.22787  Sterimol/B3: 3.43382
  Sterimol/B4: 6.07115  Sterimol/L: 16.3832 
 
 Surface and Volume Properties
  Accessible surface: 506.208  Positive charged surface: 388.078  Negative charged surface: 118.129  Volume: 247
  Hydrophobic surface: 299.524  Hydrophilic surface: 206.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.