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PUBCHEM-ZINC05965128

 MMsINC code: MMs03465423
Type: Neutral
Formula: C5H8N4O2
SMILES:   O=C1NC(=O)N=NC1N(C)C
InChI:   InChI=1/C5H8N4O2/c1-9(2)3-4(10)6-5(11)8-7-3/h3H,1-2H3,(H,6,10,11)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=41.6994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.145 g/mol  logS: -0.17326  SlogP: -0.4239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265191  Sterimol/B1: 2.12485  Sterimol/B2: 3.4832  Sterimol/B3: 4.1053
  Sterimol/B4: 4.71326  Sterimol/L: 9.84751 
 
 Surface and Volume Properties
  Accessible surface: 311.869  Positive charged surface: 201.094  Negative charged surface: 110.775  Volume: 132.75
  Hydrophobic surface: 148.661  Hydrophilic surface: 163.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.