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NCID-ZINC01645667

 MMsINC code: MMs02286465
Type: Neutral
Formula: C13H16N4O3
SMILES:   OC(=O)c1ccccc1\C=N\N(CCO)C=1NCCN=1
InChI:   InChI=1/C13H16N4O3/c18-8-7-17(13-14-5-6-15-13)16-9-10-3-1-2-4-11(10)12(19)20/h1-4,9,18H,5-8H2,(H,14,15)(H,19,20)/b16-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.296 g/mol  logS: -1.51595  SlogP: -0.0278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498291  Sterimol/B1: 2.53969  Sterimol/B2: 3.08776  Sterimol/B3: 3.17575
  Sterimol/B4: 7.6649  Sterimol/L: 14.015 
 
 Surface and Volume Properties
  Accessible surface: 505.559  Positive charged surface: 382.221  Negative charged surface: 123.337  Volume: 259
  Hydrophobic surface: 313.119  Hydrophilic surface: 192.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02286466
NCID-ZINC01645667