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NCID-ZINC05847088

 MMsINC code: MMs02506954
Type: Neutral
Formula: C12H16FN5O2
SMILES:   FC1CC(OC1n1c2ncnc(N(C)C)c2nc1)CO
InChI:   InChI=1/C12H16FN5O2/c1-17(2)10-9-11(15-5-14-10)18(6-16-9)12-8(13)3-7(4-19)20-12/h5-8,12,19H,3-4H2,1-2H3/t7-,8-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.291 g/mol  logS: -2.09975  SlogP: 1.0256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598564  Sterimol/B1: 2.9513  Sterimol/B2: 3.74659  Sterimol/B3: 3.94463
  Sterimol/B4: 4.99739  Sterimol/L: 15.1372 
 
 Surface and Volume Properties
  Accessible surface: 496.222  Positive charged surface: 414.996  Negative charged surface: 81.2261  Volume: 253.375
  Hydrophobic surface: 334.97  Hydrophilic surface: 161.252
 
 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.