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NCID-ZINC01749240

 MMsINC code: MMs02361658
Type: Neutral
Formula: C7H8N2O
SMILES:   Oc1cc(ccc1)C(N)=N
InChI:   InChI=1/C7H8N2O/c8-7(9)5-2-1-3-6(10)4-5/h1-4,10H,(H3,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.9984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.154 g/mol  logS: -1.47581  SlogP: 0.67627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00705425  Sterimol/B1: 2.10723  Sterimol/B2: 2.22884  Sterimol/B3: 3.22671
  Sterimol/B4: 4.79402  Sterimol/L: 9.80705 
 
 Surface and Volume Properties
  Accessible surface: 310.498  Positive charged surface: 180.341  Negative charged surface: 130.157  Volume: 132.25
  Hydrophobic surface: 146.771  Hydrophilic surface: 163.727
 
 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


MMs02361659
NCID-ZINC01749240