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NCID-ZINC05847105

 MMsINC code: MMs02506959
Type: Neutral
Formula: C10H12FN5O3
SMILES:   FC1CC(OC1n1c2ncnc(NO)c2nc1)CO
InChI:   InChI=1/C10H12FN5O3/c11-6-1-5(2-17)19-10(6)16-4-14-7-8(15-18)12-3-13-9(7)16/h3-6,10,17-18H,1-2H2,(H,12,13,15)/t5-,6-,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.236 g/mol  logS: -1.69661  SlogP: 0.7607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509029  Sterimol/B1: 2.097  Sterimol/B2: 2.47304  Sterimol/B3: 4.06354
  Sterimol/B4: 5.70196  Sterimol/L: 14.7197 
 
 Surface and Volume Properties
  Accessible surface: 461.125  Positive charged surface: 334.743  Negative charged surface: 126.382  Volume: 223.5
  Hydrophobic surface: 190.908  Hydrophilic surface: 270.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.