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PUBCHEM-ZINC06072230

 MMsINC code: MMs03525087
Type: Neutral
Formula: C8H12N4O3
SMILES:   O=C1N(C)C(=O)N(C)C(N)=C1N(C=O)C
InChI:   InChI=1/C8H12N4O3/c1-10(4-13)5-6(9)11(2)8(15)12(3)7(5)14/h4H,9H2,1-3H3

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Potential Energy
Epot(MMFF94)=33.4324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.209 g/mol  logS: -0.2756  SlogP: -1.2738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120935  Sterimol/B1: 2.25974  Sterimol/B2: 2.95137  Sterimol/B3: 3.61815
  Sterimol/B4: 7.15833  Sterimol/L: 10.7112 
 
 Surface and Volume Properties
  Accessible surface: 389.637  Positive charged surface: 308.083  Negative charged surface: 81.5539  Volume: 186.75
  Hydrophobic surface: 230.827  Hydrophilic surface: 158.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.