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IBS-ZINC02213299

 MMsINC code: MMs01804733
Type: Neutral
Formula: C10H14N4O
SMILES:   o1nc2c(n1)ccc(N(CC)CC)c2N
InChI:   InChI=1/C10H14N4O/c1-3-14(4-2)8-6-5-7-10(9(8)11)13-15-12-7/h5-6H,3-4,11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.249 g/mol  logS: -2.14224  SlogP: 1.6512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.296007  Sterimol/B1: 2.46667  Sterimol/B2: 2.48314  Sterimol/B3: 5.33194
  Sterimol/B4: 5.46666  Sterimol/L: 11.6125 
 
 Surface and Volume Properties
  Accessible surface: 398.551  Positive charged surface: 265.896  Negative charged surface: 132.655  Volume: 198.875
  Hydrophobic surface: 201.409  Hydrophilic surface: 197.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.