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PUBCHEM-ZINC05188233

 MMsINC code: MMs03221764
Type: Neutral
Formula: C10H16N3O2+
SMILES:   OC(=O)CCCNC1=[N+](CCC1)CC#N
InChI:   InChI=1/C10H15N3O2/c11-5-8-13-7-2-3-9(13)12-6-1-4-10(14)15/h1-4,6-8H2,(H,14,15)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.1548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.257 g/mol  logS: -0.41693  SlogP: 0.169184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518655  Sterimol/B1: 2.14689  Sterimol/B2: 2.51196  Sterimol/B3: 3.83997
  Sterimol/B4: 7.02016  Sterimol/L: 13.9079 
 
 Surface and Volume Properties
  Accessible surface: 451.153  Positive charged surface: 323.672  Negative charged surface: 127.481  Volume: 210.75
  Hydrophobic surface: 242.132  Hydrophilic surface: 209.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03221765
PUBCHEM-ZINC05188233