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PUBCHEM-ZINC05133420

 MMsINC code: MMs03208340
Type: Neutral
Formula: C6H8N3O2+
SMILES:   O=C1NC(CC1)C(=O)C[N+]#N
InChI:   InChI=1/C6H7N3O2/c7-8-3-5(10)4-1-2-6(11)9-4/h4H,1-3H2/p+1/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.6327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.149 g/mol  logS: -0.33809  SlogP: -0.31282  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.195845  Sterimol/B1: 2.13622  Sterimol/B2: 2.99156  Sterimol/B3: 3.61651
  Sterimol/B4: 4.54916  Sterimol/L: 10.8825 
 
 Surface and Volume Properties
  Accessible surface: 326.388  Positive charged surface: 183.838  Negative charged surface: 142.55  Volume: 133.75
  Hydrophobic surface: 149.71  Hydrophilic surface: 176.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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.