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MDPI-ZINC03852607

 MMsINC code: MMs02183991
Type: Neutral
Formula: C11H14N4O
SMILES:   O=C1NC=Nc2n(ncc12)C1CCCCC1
InChI:   InChI=1/C11H14N4O/c16-11-9-6-14-15(10(9)12-7-13-11)8-4-2-1-3-5-8/h6-8H,1-5H2,(H,12,13,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.5876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.26 g/mol  logS: -2.20018  SlogP: 1.887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117973  Sterimol/B1: 2.45648  Sterimol/B2: 3.62269  Sterimol/B3: 3.62607
  Sterimol/B4: 6.41339  Sterimol/L: 12.9333 
 
 Surface and Volume Properties
  Accessible surface: 420.711  Positive charged surface: 316.812  Negative charged surface: 103.9  Volume: 209.125
  Hydrophobic surface: 293.247  Hydrophilic surface: 127.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.