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NCID-ZINC05004066

 MMsINC code: MMs02426341
Type: Neutral
Formula: C8H10N4O2
SMILES:   ONC(=N)c1cc(ccc1)C(NO)=N
InChI:   InChI=1/C8H10N4O2/c9-7(11-13)5-2-1-3-6(4-5)8(10)12-14/h1-4,13-14H,(H2,9,11)(H2,10,12)

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Potential Energy
Epot(MMFF94)=73.3969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.194 g/mol  logS: -1.89742  SlogP: 0.29494  Reactive groups: 0
 
 Topological Properties
  Globularity: 8.75529e-07  Sterimol/B1: 2.09724  Sterimol/B2: 2.10217  Sterimol/B3: 3.19632
  Sterimol/B4: 5.38413  Sterimol/L: 13.9921 
 
 Surface and Volume Properties
  Accessible surface: 384.647  Positive charged surface: 223.989  Negative charged surface: 160.658  Volume: 173.375
  Hydrophobic surface: 126.114  Hydrophilic surface: 258.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.