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CHEMBRIDGE-ZINC00273181

 MMsINC code: MMs00599744
Type: Neutral
Formula: C16H18N4O
SMILES:   O=C(N1CCN(CC1)Cc1cccnc1)c1ccncc1
InChI:   InChI=1/C16H18N4O/c21-16(15-3-6-17-7-4-15)20-10-8-19(9-11-20)13-14-2-1-5-18-12-14/h1-7,12H,8-11,13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.347 g/mol  logS: -0.72337  SlogP: 1.701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634959  Sterimol/B1: 3.21413  Sterimol/B2: 3.46657  Sterimol/B3: 3.53888
  Sterimol/B4: 4.92302  Sterimol/L: 16.4675 
 
 Surface and Volume Properties
  Accessible surface: 521.402  Positive charged surface: 405.965  Negative charged surface: 115.437  Volume: 277.375
  Hydrophobic surface: 446.986  Hydrophilic surface: 74.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00599745
CHEMBRIDGE-ZINC00273181