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PUBCHEM-ZINC05625552

 MMsINC code: MMs03328150
Type: Neutral
Formula: C15H17N5
SMILES:   n1c(nc2c(cccc2)c1-n1ccnc1)CCN(C)C
InChI:   InChI=1/C15H17N5/c1-19(2)9-7-14-17-13-6-4-3-5-12(13)15(18-14)20-10-8-16-11-20/h3-6,8,10-11H,7,9H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.336 g/mol  logS: -2.53251  SlogP: 1.91957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653256  Sterimol/B1: 2.29172  Sterimol/B2: 4.31567  Sterimol/B3: 4.91727
  Sterimol/B4: 7.0699  Sterimol/L: 14.1676 
 
 Surface and Volume Properties
  Accessible surface: 516.265  Positive charged surface: 386.857  Negative charged surface: 124.118  Volume: 268.375
  Hydrophobic surface: 444.04  Hydrophilic surface: 72.225
 
 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


MMs03328151
PUBCHEM-ZINC05625552