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NANOSIN-ZINC01505659

 MMsINC code: MMs02194945
Type: Neutral
Formula: C7H11N2O+
SMILES:   O=C1[N+](C)=C(C=CN1C)C
InChI:   InChI=1/C7H11N2O/c1-6-4-5-8(2)7(10)9(6)3/h4-5H,1-3H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.3464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.178 g/mol  logS: -0.43759  SlogP: 0.6687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477716  Sterimol/B1: 2.37656  Sterimol/B2: 2.50558  Sterimol/B3: 3.25945
  Sterimol/B4: 4.98842  Sterimol/L: 9.59252 
 
 Surface and Volume Properties
  Accessible surface: 321.158  Positive charged surface: 243.585  Negative charged surface: 77.5731  Volume: 143.75
  Hydrophobic surface: 280.742  Hydrophilic surface: 40.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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.