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PUBCHEM-ZINC02020086

 MMsINC code: MMs02855601
Type: Ionized
Formula: C12H18N3O+
SMILES:   OC(C[NH2+]C(C)C)c1cc(C#N)c(N)cc1
InChI:   InChI=1/C12H17N3O/c1-8(2)15-7-12(16)9-3-4-11(14)10(5-9)6-13/h3-5,8,12,15-16H,7,14H2,1-2H3/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.296 g/mol  logS: -1.62468  SlogP: 0.241184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0892831  Sterimol/B1: 3.07014  Sterimol/B2: 3.37863  Sterimol/B3: 3.48689
  Sterimol/B4: 5.5528  Sterimol/L: 14.2394 
 
 Surface and Volume Properties
  Accessible surface: 474.986  Positive charged surface: 329.37  Negative charged surface: 145.616  Volume: 232.625
  Hydrophobic surface: 252.404  Hydrophilic surface: 222.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs02855600
PUBCHEM-ZINC02020086