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APOLLO-ZINC00124316

 MMsINC code: MMs00043079
Type: Neutral
Formula: C12H18N2O
SMILES:   O(CC(N)=N)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C12H18N2O/c1-12(2,3)9-4-6-10(7-5-9)15-8-11(13)14/h4-7H,8H2,1-3H3,(H3,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.289 g/mol  logS: -3.93416  SlogP: 2.29887  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0541262  Sterimol/B1: 2.37512  Sterimol/B2: 3.6765  Sterimol/B3: 4.101
  Sterimol/B4: 4.87411  Sterimol/L: 14.2711 
 
 Surface and Volume Properties
  Accessible surface: 445.71  Positive charged surface: 298.364  Negative charged surface: 147.346  Volume: 219.875
  Hydrophobic surface: 266.84  Hydrophilic surface: 178.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00043080
APOLLO-ZINC00124316