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PUBCHEM-ZINC05893418

 MMsINC code: MMs03432774
Type: Neutral
Formula: C10H9FN4O3
SMILES:   FC1=CC(OC1n1c2NC=NC(=O)c2nc1)CO
InChI:   InChI=1/C10H9FN4O3/c11-6-1-5(2-16)18-10(6)15-4-14-7-8(15)12-3-13-9(7)17/h1,3-5,10,16H,2H2,(H,12,13,17)/t5-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.205 g/mol  logS: -1.91487  SlogP: 0.4246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232651  Sterimol/B1: 2.72436  Sterimol/B2: 3.50758  Sterimol/B3: 4.33368
  Sterimol/B4: 5.02615  Sterimol/L: 11.296 
 
 Surface and Volume Properties
  Accessible surface: 407.064  Positive charged surface: 254.675  Negative charged surface: 152.389  Volume: 203.625
  Hydrophobic surface: 196.887  Hydrophilic surface: 210.177
 
 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.