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PUBCHEM-ZINC06072310

 MMsINC code: MMs03525165
Type: Neutral
Formula: C7H8N4O3
SMILES:   O=C1NC(=O)N(C=2N(C)C(=O)NC1=2)C
InChI:   InChI=1/C7H8N4O3/c1-10-5-3(8-6(10)13)4(12)9-7(14)11(5)2/h1-2H3,(H,8,13)(H,9,12,14)

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Potential Energy
Epot(MMFF94)=12.3185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.166 g/mol  logS: -0.78401  SlogP: -1.0079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370253  Sterimol/B1: 2.51296  Sterimol/B2: 2.51437  Sterimol/B3: 4.02323
  Sterimol/B4: 5.14612  Sterimol/L: 9.79481 
 
 Surface and Volume Properties
  Accessible surface: 344.424  Positive charged surface: 241.688  Negative charged surface: 102.736  Volume: 159.25
  Hydrophobic surface: 131.561  Hydrophilic surface: 212.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.