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PUBCHEM-ZINC05423696

 MMsINC code: MMs03265335
Type: Neutral
Formula: C12H18N6O2
SMILES:   O=C(NN=C(C)C)c1n(cnc1C(=O)NN=C(C)C)C
InChI:   InChI=1/C12H18N6O2/c1-7(2)14-16-11(19)9-10(18(5)6-13-9)12(20)17-15-8(3)4/h6H,1-5H3,(H,16,19)(H,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.316 g/mol  logS: -1.58673  SlogP: 1.0305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598465  Sterimol/B1: 2.97663  Sterimol/B2: 4.53976  Sterimol/B3: 5.40823
  Sterimol/B4: 6.07301  Sterimol/L: 15.3335 
 
 Surface and Volume Properties
  Accessible surface: 562.306  Positive charged surface: 385.84  Negative charged surface: 176.465  Volume: 268.25
  Hydrophobic surface: 437.048  Hydrophilic surface: 125.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.