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MDPI-ZINC03852717

 MMsINC code: MMs02184071
Type: Neutral
Formula: C10H12N4O2
SMILES:   O1CCCCC1n1ncc2c1N=CNC2=O
InChI:   InChI=1/C10H12N4O2/c15-10-7-5-13-14(9(7)11-6-12-10)8-3-1-2-4-16-8/h5-6,8H,1-4H2,(H,11,12,15)/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.0019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.232 g/mol  logS: -1.50656  SlogP: 1.0809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934588  Sterimol/B1: 2.44436  Sterimol/B2: 3.31427  Sterimol/B3: 3.695
  Sterimol/B4: 6.41271  Sterimol/L: 12.8929 
 
 Surface and Volume Properties
  Accessible surface: 415.572  Positive charged surface: 309.5  Negative charged surface: 106.072  Volume: 198.375
  Hydrophobic surface: 273.324  Hydrophilic surface: 142.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.