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NCID-ZINC01842563

 MMsINC code: MMs02370900
Type: Neutral
Formula: C10H11FN4O2
SMILES:   FC1CC(OC1n1c2ncncc2nc1)CO
InChI:   InChI=1/C10H11FN4O2/c11-7-1-6(3-16)17-10(7)15-5-14-8-2-12-4-13-9(8)15/h2,4-7,10,16H,1,3H2/t6-,7-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.222 g/mol  logS: -1.86108  SlogP: 0.9596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762732  Sterimol/B1: 2.93797  Sterimol/B2: 3.25502  Sterimol/B3: 3.3198
  Sterimol/B4: 4.70815  Sterimol/L: 13.0343 
 
 Surface and Volume Properties
  Accessible surface: 422.082  Positive charged surface: 321.878  Negative charged surface: 100.204  Volume: 202.5
  Hydrophobic surface: 244.097  Hydrophilic surface: 177.985
 
 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.