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PUBCHEM-ZINC02020086

 MMsINC code: MMs02855600
Type: Neutral
Formula: C12H17N3O
SMILES:   OC(CNC(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/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.288 g/mol  logS: -1.64907  SlogP: 1.26738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656705  Sterimol/B1: 2.77521  Sterimol/B2: 3.26581  Sterimol/B3: 3.62101
  Sterimol/B4: 5.58754  Sterimol/L: 14.1284 
 
 Surface and Volume Properties
  Accessible surface: 464.941  Positive charged surface: 300.315  Negative charged surface: 164.627  Volume: 229.25
  Hydrophobic surface: 248.306  Hydrophilic surface: 216.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02855601
PUBCHEM-ZINC02020086