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PUBCHEM-ZINC03062234

 MMsINC code: MMs02988318
Type: Neutral
Formula: C11H16N4O
SMILES:   O=C(NN1CCN(CC1)C)c1ccncc1
InChI:   InChI=1/C11H16N4O/c1-14-6-8-15(9-7-14)13-11(16)10-2-4-12-5-3-10/h2-5H,6-9H2,1H3,(H,13,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.276 g/mol  logS: -0.09247  SlogP: -0.0262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786699  Sterimol/B1: 3.57717  Sterimol/B2: 3.58837  Sterimol/B3: 3.74421
  Sterimol/B4: 3.92504  Sterimol/L: 14.5201 
 
 Surface and Volume Properties
  Accessible surface: 449.935  Positive charged surface: 371.876  Negative charged surface: 78.0598  Volume: 220
  Hydrophobic surface: 391.373  Hydrophilic surface: 58.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02988319
PUBCHEM-ZINC03062234