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AURORAFEINCHEMIE-ZINC00134538

 MMsINC code: MMs00445941
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.126369 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: 0.0548666  Sterimol/B1: 2.75924  Sterimol/B2: 2.88433  Sterimol/B3: 3.10019
  Sterimol/B4: 5.3709  Sterimol/L: 12.5354 
 
 Surface and Volume Properties
  Accessible surface: 404.544  Positive charged surface: 342.28  Negative charged surface: 62.2635  Volume: 187.25
  Hydrophobic surface: 217.25  Hydrophilic surface: 187.294
 
 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:


MMs00445940
AURORAFEINCHEMIE-ZINC00134538