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PUBCHEM-ZINC06585274

 MMsINC code: MMs03809714
Type: Neutral
Formula: C10H10FN5O3
SMILES:   FC1=CC(OC1n1c2N=C(NC(=O)c2nc1)N)CO
InChI:   InChI=1/C10H10FN5O3/c11-5-1-4(2-17)19-9(5)16-3-13-6-7(16)14-10(12)15-8(6)18/h1,3-4,9,17H,2H2,(H3,12,14,15,18)/t4-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.6889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.22 g/mol  logS: -1.9658  SlogP: -0.4798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482845  Sterimol/B1: 2.59415  Sterimol/B2: 3.06049  Sterimol/B3: 3.18935
  Sterimol/B4: 5.79697  Sterimol/L: 13.6746 
 
 Surface and Volume Properties
  Accessible surface: 447.819  Positive charged surface: 296.339  Negative charged surface: 151.48  Volume: 212.125
  Hydrophobic surface: 186.06  Hydrophilic surface: 261.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.