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PUBCHEM-ZINC05685547

 MMsINC code: MMs03347204
Type: Neutral
Formula: C16H20N6O2
SMILES:   O=N\C(=C(/N\N=C\c1cc(ccc1)\C=N/N\C(=C(/N=O)\C)\C)\C)\C
InChI:   InChI=1/C16H20N6O2/c1-11(13(3)21-23)19-17-9-15-6-5-7-16(8-15)10-18-20-12(2)14(4)22-24/h5-10,19-20H,1-4H3/b13-11+,14-12+,17-9-,18-10+

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Potential Energy
Epot(MMFF94)=146.589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.376 g/mol  logS: -3.13934  SlogP: 3.5692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228313  Sterimol/B1: 2.40408  Sterimol/B2: 2.53582  Sterimol/B3: 4.37773
  Sterimol/B4: 6.73944  Sterimol/L: 19.7712 
 
 Surface and Volume Properties
  Accessible surface: 619.059  Positive charged surface: 340.53  Negative charged surface: 278.53  Volume: 317.375
  Hydrophobic surface: 552.172  Hydrophilic surface: 66.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.