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NCID-ZINC01651618

 MMsINC code: MMs02290950
Type: Ionized
Formula: C9H15N2O+
SMILES:   O=C1NC(C#C)C1[NH+](CC)CC
InChI:   InChI=1/C9H14N2O/c1-4-7-8(9(12)10-7)11(5-2)6-3/h1,7-8H,5-6H2,2-3H3,(H,10,12)/p+1/t7-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.0383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.232 g/mol  logS: -1.35852  SlogP: -1.58869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.486247  Sterimol/B1: 2.28418  Sterimol/B2: 4.6153  Sterimol/B3: 4.80002
  Sterimol/B4: 6.65261  Sterimol/L: 9.25083 
 
 Surface and Volume Properties
  Accessible surface: 380.713  Positive charged surface: 215.78  Negative charged surface: 134.249  Volume: 182.375
  Hydrophobic surface: 243.847  Hydrophilic surface: 136.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02290949
NCID-ZINC01651618