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NCID-ZINC01580008

 MMsINC code: MMs02237696
Type: Neutral
Formula: C6H6N4O
SMILES:   O=C1NC(=Nc2c1[nH]cc2)N
InChI:   InChI=1/C6H6N4O/c7-6-9-3-1-2-8-4(3)5(11)10-6/h1-2,8H,(H3,7,9,10,11)

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Potential Energy
Epot(MMFF94)=-24.0026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.141 g/mol  logS: -0.7348  SlogP: -0.2957  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.23088e-07  Sterimol/B1: 2.09702  Sterimol/B2: 2.09739  Sterimol/B3: 2.5515
  Sterimol/B4: 5.85206  Sterimol/L: 10.3835 
 
 Surface and Volume Properties
  Accessible surface: 311.381  Positive charged surface: 189.127  Negative charged surface: 122.254  Volume: 128.5
  Hydrophobic surface: 79.1987  Hydrophilic surface: 232.1823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.