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CHEMDIV-ZINC06822980

 MMsINC code: MMs01044444
Type: Neutral
Formula: C9H7N3O2
SMILES:   OC(=O)c1ncn(n1)-c1ccccc1
InChI:   InChI=1/C9H7N3O2/c13-9(14)8-10-6-12(11-8)7-4-2-1-3-5-7/h1-6H,(H,13,14)

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Potential Energy
Epot(MMFF94)=61.747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.174 g/mol  logS: -1.50247  SlogP: 0.9655  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.40614e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09856  Sterimol/B3: 3.55337
  Sterimol/B4: 4.42479  Sterimol/L: 13.3367 
 
 Surface and Volume Properties
  Accessible surface: 373.926  Positive charged surface: 193.517  Negative charged surface: 180.409  Volume: 170.375
  Hydrophobic surface: 229.75  Hydrophilic surface: 144.176
 
 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


MMs01044445
CHEMDIV-ZINC06822980