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PUBCHEM-ZINC03640672

 MMsINC code: MMs03031162
Type: Neutral
Formula: C17H19N3O
SMILES:   O(CCN(C)C)c1nn(c2c1cccc2)-c1ccccc1
InChI:   InChI=1/C17H19N3O/c1-19(2)12-13-21-17-15-10-6-7-11-16(15)20(18-17)14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.9691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.359 g/mol  logS: -3.645  SlogP: 2.9659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567265  Sterimol/B1: 2.35962  Sterimol/B2: 3.92978  Sterimol/B3: 4.65608
  Sterimol/B4: 7.80058  Sterimol/L: 15.4687 
 
 Surface and Volume Properties
  Accessible surface: 565.673  Positive charged surface: 381.705  Negative charged surface: 177.702  Volume: 288.125
  Hydrophobic surface: 543.6  Hydrophilic surface: 22.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03031163
PUBCHEM-ZINC03640672