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ASINEX-ZINC03877867

 MMsINC code: MMs00291155
Type: Neutral
Formula: C12H17N3O2
SMILES:   O=[N+]([O-])c1ccc(N2CC(NC(C2)C)C)cc1
InChI:   InChI=1/C12H17N3O2/c1-9-7-14(8-10(2)13-9)11-3-5-12(6-4-11)15(16)17/h3-6,9-10,13H,7-8H2,1-2H3/t9-,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.287 g/mol  logS: -2.67272  SlogP: 1.7814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927268  Sterimol/B1: 2.02713  Sterimol/B2: 2.38229  Sterimol/B3: 4.42914
  Sterimol/B4: 6.17602  Sterimol/L: 13.4784 
 
 Surface and Volume Properties
  Accessible surface: 446.79  Positive charged surface: 263.518  Negative charged surface: 183.272  Volume: 226.375
  Hydrophobic surface: 293.655  Hydrophilic surface: 153.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00291156
ASINEX-ZINC03877867