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NCID-ZINC05824120

 MMsINC code: MMs02503213
Type: Neutral
Formula: C8H12N4O
SMILES:   ON\N=C(\NN)/Cc1ccccc1
InChI:   InChI=1/C8H12N4O/c9-10-8(11-12-13)6-7-4-2-1-3-5-7/h1-5,12-13H,6,9H2,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.211 g/mol  logS: -1.66248  SlogP: -0.01533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162076  Sterimol/B1: 3.58955  Sterimol/B2: 3.75133  Sterimol/B3: 4.00605
  Sterimol/B4: 5.13914  Sterimol/L: 11.5513 
 
 Surface and Volume Properties
  Accessible surface: 397.189  Positive charged surface: 253.492  Negative charged surface: 143.697  Volume: 176.5
  Hydrophobic surface: 213.718  Hydrophilic surface: 183.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.