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PUBCHEM-ZINC00334796

 MMsINC code: MMs02657475
Type: Neutral
Formula: C8H10N4O4
SMILES:   O=C1NC(=O)N(C=C1C(=O)NC(=O)NC)C
InChI:   InChI=1/C8H10N4O4/c1-9-7(15)10-5(13)4-3-12(2)8(16)11-6(4)14/h3H,1-2H3,(H,11,14,16)(H2,9,10,13,15)

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Potential Energy
Epot(MMFF94)=-26.742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.192 g/mol  logS: -0.71775  SlogP: -1.4925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0105089  Sterimol/B1: 2.37621  Sterimol/B2: 2.51132  Sterimol/B3: 3.38176
  Sterimol/B4: 4.38474  Sterimol/L: 14.1888 
 
 Surface and Volume Properties
  Accessible surface: 415.086  Positive charged surface: 296.783  Negative charged surface: 118.303  Volume: 188.125
  Hydrophobic surface: 199.22  Hydrophilic surface: 215.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.