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PUBCHEM-ZINC05974512

 MMsINC code: MMs03470208
Type: Neutral
Formula: C12H14N4O
SMILES:   O=C(Nc1[nH]ncc1)NCCc1ccccc1
InChI:   InChI=1/C12H14N4O/c17-12(15-11-7-9-14-16-11)13-8-6-10-4-2-1-3-5-10/h1-5,7,9H,6,8H2,(H3,13,14,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.4765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.271 g/mol  logS: -2.00486  SlogP: 1.77387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553025  Sterimol/B1: 3.0779  Sterimol/B2: 3.617  Sterimol/B3: 3.62111
  Sterimol/B4: 4.19993  Sterimol/L: 16.2218 
 
 Surface and Volume Properties
  Accessible surface: 473.062  Positive charged surface: 303.549  Negative charged surface: 169.513  Volume: 225.5
  Hydrophobic surface: 345.553  Hydrophilic surface: 127.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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: no related molecules available.