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CHEMBLOCK-ZINC01423635

 MMsINC code: MMs00519791
Type: Neutral
Formula: C8H10N4O3
SMILES:   O(CC)C(=O)NC(=O)Nc1ncccn1
InChI:   InChI=1/C8H10N4O3/c1-2-15-8(14)12-7(13)11-6-9-4-3-5-10-6/h3-5H,2H2,1H3,(H2,9,10,11,12,13,14)

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Potential Energy
Epot(MMFF94)=-19.5193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.193 g/mol  logS: -1.72413  SlogP: 0.7546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00785165  Sterimol/B1: 2.37461  Sterimol/B2: 2.37596  Sterimol/B3: 3.07396
  Sterimol/B4: 4.13132  Sterimol/L: 15.6097 
 
 Surface and Volume Properties
  Accessible surface: 422.185  Positive charged surface: 316.137  Negative charged surface: 106.049  Volume: 184.75
  Hydrophobic surface: 245.484  Hydrophilic surface: 176.701
 
 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.