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NCID-ZINC01749270

 MMsINC code: MMs02361675
Type: Neutral
Formula: C9H11N3O
SMILES:   O=C(C)c1cc(NC(N)=N)ccc1
InChI:   InChI=1/C9H11N3O/c1-6(13)7-3-2-4-8(5-7)12-9(10)11/h2-5H,1H3,(H4,10,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.6126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.207 g/mol  logS: -2.04721  SlogP: 1.19457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455164  Sterimol/B1: 2.33347  Sterimol/B2: 2.8853  Sterimol/B3: 3.12867
  Sterimol/B4: 5.63827  Sterimol/L: 11.823 
 
 Surface and Volume Properties
  Accessible surface: 371.036  Positive charged surface: 229.031  Negative charged surface: 142.006  Volume: 173.125
  Hydrophobic surface: 197.933  Hydrophilic surface: 173.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02361676
NCID-ZINC01749270