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AURORAFEINCHEMIE-ZINC00134532

 MMsINC code: MMs00445937
Type: Ionized
Formula: C9H14N3O2+
SMILES:   OC1N(CCc2[nH+]c[nH]c2)C(=O)CC1
InChI:   InChI=1/C9H13N3O2/c13-8-1-2-9(14)12(8)4-3-7-5-10-6-11-7/h5-6,8,13H,1-4H2,(H,10,11)/p+1/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.812217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.23 g/mol  logS: -0.12996  SlogP: -0.68793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626787  Sterimol/B1: 2.47443  Sterimol/B2: 2.8783  Sterimol/B3: 3.38972
  Sterimol/B4: 5.26542  Sterimol/L: 12.5597 
 
 Surface and Volume Properties
  Accessible surface: 407.693  Positive charged surface: 335.172  Negative charged surface: 72.5208  Volume: 189
  Hydrophobic surface: 213.445  Hydrophilic surface: 194.248
 
 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:


MMs00445936
AURORAFEINCHEMIE-ZINC00134532