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PUBCHEM-ZINC06524900

 MMsINC code: MMs03782950
Type: Neutral
Formula: C9H11N3O5
SMILES:   O1C(C2OC2C1N1C=CC(=NC1=O)NO)CO
InChI:   InChI=1/C9H11N3O5/c13-3-4-6-7(17-6)8(16-4)12-2-1-5(11-15)10-9(12)14/h1-2,4,6-8,13,15H,3H2,(H,10,11,14)/t4-,6-,7-,8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.203 g/mol  logS: -0.57236  SlogP: -1.2024  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0962114  Sterimol/B1: 2.66669  Sterimol/B2: 2.95539  Sterimol/B3: 4.25132
  Sterimol/B4: 4.62101  Sterimol/L: 13.3161 
 
 Surface and Volume Properties
  Accessible surface: 421.19  Positive charged surface: 255.601  Negative charged surface: 165.589  Volume: 199.125
  Hydrophobic surface: 192.757  Hydrophilic surface: 228.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.