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PUBCHEM-ZINC05941202

 MMsINC code: MMs03454279
Type: Neutral
Formula: C10H12N8O2
SMILES:   O1CC(N=[N+]=[N-])(CC1n1c2ncnc(N)c2nc1)CO
InChI:   InChI=1/C10H12N8O2/c11-8-7-9(14-4-13-8)18(5-15-7)6-1-10(2-19,3-20-6)16-17-12/h4-6,19H,1-3H2,(H2,11,13,14)/t6-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.26 g/mol  logS: -1.73565  SlogP: 0.4643  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.055765  Sterimol/B1: 2.55009  Sterimol/B2: 3.17454  Sterimol/B3: 3.3085
  Sterimol/B4: 7.14308  Sterimol/L: 14.5214 
 
 Surface and Volume Properties
  Accessible surface: 466.539  Positive charged surface: 324.837  Negative charged surface: 141.702  Volume: 232.125
  Hydrophobic surface: 178.747  Hydrophilic surface: 287.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.