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NCID-ZINC05606032

 MMsINC code: MMs02479669
Type: Neutral
Formula: C9H12N4O2
SMILES:   O=[N+]([O-])c1cc(C)c(N=NN(C)C)cc1
InChI:   InChI=1/C9H12N4O2/c1-7-6-8(13(14)15)4-5-9(7)10-11-12(2)3/h4-6H,1-3H3/b11-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.221 g/mol  logS: -2.17739  SlogP: 2.46352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178176  Sterimol/B1: 2.09193  Sterimol/B2: 2.38147  Sterimol/B3: 2.51198
  Sterimol/B4: 6.60839  Sterimol/L: 13.4665 
 
 Surface and Volume Properties
  Accessible surface: 428.682  Positive charged surface: 264.716  Negative charged surface: 163.967  Volume: 197
  Hydrophobic surface: 345.219  Hydrophilic surface: 83.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.