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IFLAB-ZINC05154562

 MMsINC code: MMs02076303
Type: Neutral
Formula: C13H16N4O2
SMILES:   O=C1NC(=NN=C1Cc1ccccc1)NCCCO
InChI:   InChI=1/C13H16N4O2/c18-8-4-7-14-13-15-12(19)11(16-17-13)9-10-5-2-1-3-6-10/h1-3,5-6,18H,4,7-9H2,(H2,14,15,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.7757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.297 g/mol  logS: -2.60189  SlogP: 0.04287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058274  Sterimol/B1: 2.48303  Sterimol/B2: 3.6172  Sterimol/B3: 3.61789
  Sterimol/B4: 7.88404  Sterimol/L: 15.1928 
 
 Surface and Volume Properties
  Accessible surface: 515.96  Positive charged surface: 351.614  Negative charged surface: 164.346  Volume: 248.25
  Hydrophobic surface: 331.299  Hydrophilic surface: 184.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.