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PUBCHEM-ZINC05688712

 MMsINC code: MMs03349106
Type: Neutral
Formula: C12H17N3O2
SMILES:   OC(=O)CCCc1ccc(N=NN(C)C)cc1
InChI:   InChI=1/C12H17N3O2/c1-15(2)14-13-11-8-6-10(7-9-11)4-3-5-12(16)17/h6-9H,3-5H2,1-2H3,(H,16,17)/b14-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.8778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.287 g/mol  logS: -1.6547  SlogP: 2.65417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465152  Sterimol/B1: 3.16203  Sterimol/B2: 3.18287  Sterimol/B3: 4.04351
  Sterimol/B4: 4.72606  Sterimol/L: 17.1274 
 
 Surface and Volume Properties
  Accessible surface: 505.73  Positive charged surface: 366.719  Negative charged surface: 139.011  Volume: 237.25
  Hydrophobic surface: 405.15  Hydrophilic surface: 100.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03349107
PUBCHEM-ZINC05688712