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PUBCHEM-ZINC05479415

 MMsINC code: MMs03281109
Type: Neutral
Formula: C13H16N4O2
SMILES:   O(CC(O)Cn1ccnc1N=Nc1ccccc1)C
InChI:   InChI=1/C13H16N4O2/c1-19-10-12(18)9-17-8-7-14-13(17)16-15-11-5-3-2-4-6-11/h2-8,12,18H,9-10H2,1H3/b16-15+/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.297 g/mol  logS: -2.31775  SlogP: 2.5722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040236  Sterimol/B1: 2.06876  Sterimol/B2: 2.38181  Sterimol/B3: 3.54799
  Sterimol/B4: 9.91599  Sterimol/L: 14.2824 
 
 Surface and Volume Properties
  Accessible surface: 514.554  Positive charged surface: 361.248  Negative charged surface: 153.306  Volume: 256.375
  Hydrophobic surface: 426.357  Hydrophilic surface: 88.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.