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VITASM-ZINC04690006

 MMsINC code: MMs03956960
Type: Neutral
Formula: C13H11N7O3
SMILES:   O=C/1N(N=C(C)\C\1=N\Nc1[nH]c(nn1)C(O)=O)c1ccccc1
InChI:   InChI=1/C13H11N7O3/c1-7-9(15-17-13-14-10(12(22)23)16-18-13)11(21)20(19-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,22,23)(H2,14,16,17,18)/b15-9-

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Potential Energy
Epot(MMFF94)=93.507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.277 g/mol  logS: -3.12395  SlogP: 0.6935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00254388  Sterimol/B1: 2.10932  Sterimol/B2: 2.37356  Sterimol/B3: 2.37653
  Sterimol/B4: 8.81222  Sterimol/L: 18.141 
 
 Surface and Volume Properties
  Accessible surface: 546.577  Positive charged surface: 301.97  Negative charged surface: 244.607  Volume: 267.625
  Hydrophobic surface: 283.964  Hydrophilic surface: 262.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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


MMs03956961
VITASM-ZINC04690006