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NCID-ZINC04429740

 MMsINC code: MMs02387714
Type: Neutral
Formula: C5H6N6O
SMILES:   O=C1NC(=Nc2[nH]c(nc12)N)N
InChI:   InChI=1/C5H6N6O/c6-4-8-1-2(9-4)10-5(7)11-3(1)12/h(H6,6,7,8,9,10,11,12)

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Potential Energy
Epot(MMFF94)=-9.98329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.144 g/mol  logS: -1.52968  SlogP: -1.3185  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.88915e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.0973  Sterimol/B3: 3.74489
  Sterimol/B4: 4.13217  Sterimol/L: 11.1069 
 
 Surface and Volume Properties
  Accessible surface: 323.885  Positive charged surface: 219.421  Negative charged surface: 104.464  Volume: 132
  Hydrophobic surface: 27.1429  Hydrophilic surface: 296.7421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.