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PUBCHEM-ZINC06856830

 MMsINC code: MMs03877050
Type: Ionized
Formula: C9H16N3O2+
SMILES:   O(C(=O)C(N)Cc1[nH+]c[nH]c1)CCC
InChI:   InChI=1/C9H15N3O2/c1-2-3-14-9(13)8(10)4-7-5-11-6-12-7/h5-6,8H,2-4,10H2,1H3,(H,11,12)/p+1/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.0524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.246 g/mol  logS: -0.78117  SlogP: -0.34823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397619  Sterimol/B1: 2.84583  Sterimol/B2: 3.15114  Sterimol/B3: 3.41766
  Sterimol/B4: 5.19679  Sterimol/L: 14.1678 
 
 Surface and Volume Properties
  Accessible surface: 441.967  Positive charged surface: 375.57  Negative charged surface: 66.397  Volume: 199
  Hydrophobic surface: 227.936  Hydrophilic surface: 214.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs03877049
PUBCHEM-ZINC06856830