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NCID-ZINC04900543

 MMsINC code: MMs02415032
Type: Neutral
Formula: C9H12N4O
SMILES:   Oc1ccc(cc1)/C(=N\NC(N)=N)/C
InChI:   InChI=1/C9H12N4O/c1-6(12-13-9(10)11)7-2-4-8(14)5-3-7/h2-5,14H,1H3,(H4,10,11,13)/b12-6-

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Potential Energy
Epot(MMFF94)=45.5978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.222 g/mol  logS: -1.86243  SlogP: 0.59927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580757  Sterimol/B1: 2.5874  Sterimol/B2: 2.94794  Sterimol/B3: 3.57714
  Sterimol/B4: 5.54458  Sterimol/L: 12.0401 
 
 Surface and Volume Properties
  Accessible surface: 406.931  Positive charged surface: 260.178  Negative charged surface: 146.753  Volume: 185.125
  Hydrophobic surface: 205.265  Hydrophilic surface: 201.666
 
 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.