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PUBCHEM-ZINC05941167

 MMsINC code: MMs03454261
Type: Neutral
Formula: C10H11F2N5O2
SMILES:   FC1(F)CC(OC1n1c2ncnc(N)c2nc1)CO
InChI:   InChI=1/C10H11F2N5O2/c11-10(12)1-5(2-18)19-9(10)17-4-16-6-7(13)14-3-15-8(6)17/h3-5,9,18H,1-2H2,(H2,13,14,15)/t5-,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.9702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.227 g/mol  logS: -2.27287  SlogP: 0.839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605089  Sterimol/B1: 2.37553  Sterimol/B2: 2.84104  Sterimol/B3: 4.00524
  Sterimol/B4: 5.44327  Sterimol/L: 13.1674 
 
 Surface and Volume Properties
  Accessible surface: 440.051  Positive charged surface: 302.523  Negative charged surface: 137.528  Volume: 215
  Hydrophobic surface: 163.8  Hydrophilic surface: 276.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.