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IBS-ZINC00240521

 MMsINC code: MMs01733486
Type: Neutral
Formula: C10H14N4O
SMILES:   O(CC)c1ccc(cc1)\C=N\NC(N)=N
InChI:   InChI=1/C10H14N4O/c1-2-15-9-5-3-8(4-6-9)7-13-14-10(11)12/h3-7H,2H2,1H3,(H4,11,12,14)/b13-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.9473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.249 g/mol  logS: -2.29581  SlogP: 0.90227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00688469  Sterimol/B1: 2.37449  Sterimol/B2: 2.37599  Sterimol/B3: 3.18453
  Sterimol/B4: 5.3488  Sterimol/L: 15.8623 
 
 Surface and Volume Properties
  Accessible surface: 453.881  Positive charged surface: 308.352  Negative charged surface: 145.529  Volume: 207.625
  Hydrophobic surface: 249.797  Hydrophilic surface: 204.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.