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PUBCHEM-ZINC06258287

 MMsINC code: MMs03643999
Type: Neutral
Formula: C15H18N4
SMILES:   n1ccccc1C(N1CCNCC1)c1ccncc1
InChI:   InChI=1/C15H18N4/c1-2-6-18-14(3-1)15(13-4-7-16-8-5-13)19-11-9-17-10-12-19/h1-8,15,17H,9-12H2/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.337 g/mol  logS: -0.57665  SlogP: 1.5667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238624  Sterimol/B1: 2.92831  Sterimol/B2: 2.93889  Sterimol/B3: 4.78276
  Sterimol/B4: 7.93145  Sterimol/L: 11.7957 
 
 Surface and Volume Properties
  Accessible surface: 480.912  Positive charged surface: 390.315  Negative charged surface: 90.5969  Volume: 260.875
  Hydrophobic surface: 432.049  Hydrophilic surface: 48.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03644000
PUBCHEM-ZINC06258287