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PUBCHEM-ZINC06535065

 MMsINC code: MMs03786317
Type: Neutral
Formula: C11H8N6O3
SMILES:   O=C1N=C(N=C2NN(N=C12)c1cc(ccc1)C(O)=O)N
InChI:   InChI=1/C11H8N6O3/c12-11-13-8-7(9(18)14-11)15-17(16-8)6-3-1-2-5(4-6)10(19)20/h1-4H,(H,19,20)(H3,12,13,14,16,18)

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Potential Energy
Epot(MMFF94)=35.5291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.224 g/mol  logS: -2.89476  SlogP: -0.6812  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.31981e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09832  Sterimol/B3: 2.50664
  Sterimol/B4: 6.87579  Sterimol/L: 15.604 
 
 Surface and Volume Properties
  Accessible surface: 457.866  Positive charged surface: 253.244  Negative charged surface: 204.621  Volume: 225.375
  Hydrophobic surface: 138.732  Hydrophilic surface: 319.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs03786318
PUBCHEM-ZINC06535065