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CHEMBRIDGE-ZINC02749742

 MMsINC code: MMs00715119
Type: Neutral
Formula: C16H18N4O
SMILES:   O=C(N1CCN(CC1)Cc1cccnc1)c1cccnc1
InChI:   InChI=1/C16H18N4O/c21-16(15-4-2-6-18-12-15)20-9-7-19(8-10-20)13-14-3-1-5-17-11-14/h1-6,11-12H,7-10,13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.074 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: 0.0808833  Sterimol/B1: 2.45482  Sterimol/B2: 3.52812  Sterimol/B3: 4.28592
  Sterimol/B4: 5.93433  Sterimol/L: 14.9492 
 
 Surface and Volume Properties
  Accessible surface: 522.048  Positive charged surface: 389.217  Negative charged surface: 132.831  Volume: 276.375
  Hydrophobic surface: 448.545  Hydrophilic surface: 73.503
 
 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


MMs00715120
CHEMBRIDGE-ZINC02749742