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PUBCHEM-ZINC05138130

 MMsINC code: MMs03210116
Type: Ionized
Formula: C13H20N3O2+
SMILES:   O(CC(O)C[NH2+]C(C)(C)C)c1ncccc1C#N
InChI:   InChI=1/C13H19N3O2/c1-13(2,3)16-8-11(17)9-18-12-10(7-14)5-4-6-15-12/h4-6,11,16-17H,8-9H2,1-3H3/p+1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.4066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.322 g/mol  logS: -1.36095  SlogP: 0.054884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508248  Sterimol/B1: 2.48754  Sterimol/B2: 3.26384  Sterimol/B3: 4.67445
  Sterimol/B4: 6.52561  Sterimol/L: 15.8208 
 
 Surface and Volume Properties
  Accessible surface: 515.827  Positive charged surface: 365.976  Negative charged surface: 149.851  Volume: 259.125
  Hydrophobic surface: 333.543  Hydrophilic surface: 182.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs03210115
PUBCHEM-ZINC05138130