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PUBCHEM-ZINC00402066

 MMsINC code: MMs02676069
Type: Neutral
Formula: C7H6N4O3
SMILES:   O=C1NC(=O)N(C=2N=CC(=O)NC1=2)C
InChI:   InChI=1/C7H6N4O3/c1-11-5-4(6(13)10-7(11)14)9-3(12)2-8-5/h2H,1H3,(H,9,12)(H,10,13,14)

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Potential Energy
Epot(MMFF94)=12.9754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.15 g/mol  logS: -1.1761  SlogP: -1.4623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177474  Sterimol/B1: 2.09772  Sterimol/B2: 2.30204  Sterimol/B3: 2.5131
  Sterimol/B4: 6.5703  Sterimol/L: 10.7339 
 
 Surface and Volume Properties
  Accessible surface: 343.277  Positive charged surface: 233.405  Negative charged surface: 109.872  Volume: 152.25
  Hydrophobic surface: 102.888  Hydrophilic surface: 240.389
 
 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.