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ACROSORGANICS-ZINC04284506

 MMsINC code: MMs00018162
Type: Neutral
Formula: C5H6N4O3
SMILES:   O=C1NC(=O)N(C)C(N)=C1N=O
InChI:   InChI=1/C5H6N4O3/c1-9-3(6)2(8-12)4(10)7-5(9)11/h6H2,1H3,(H,7,10,11)

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Potential Energy
Epot(MMFF94)=19.9766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.128 g/mol  logS: -0.84615  SlogP: -0.9378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024655  Sterimol/B1: 2.11191  Sterimol/B2: 2.51291  Sterimol/B3: 4.09251
  Sterimol/B4: 4.27137  Sterimol/L: 9.3902 
 
 Surface and Volume Properties
  Accessible surface: 311.217  Positive charged surface: 185.307  Negative charged surface: 125.911  Volume: 131.25
  Hydrophobic surface: 126.287  Hydrophilic surface: 184.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.