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NCID-ZINC05327766

 MMsINC code: MMs02451124
Type: Neutral
Formula: C9H7N3O2
SMILES:   OC(=O)\C=C/c1c2nccnc2[nH]c1
InChI:   InChI=1/C9H7N3O2/c13-7(14)2-1-6-5-12-9-8(6)10-3-4-11-9/h1-5H,(H,11,12)(H,13,14)/b2-1-

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Potential Energy
Epot(MMFF94)=65.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.174 g/mol  logS: -1.31214  SlogP: 1.0557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836264  Sterimol/B1: 2.49912  Sterimol/B2: 2.50078  Sterimol/B3: 3.33918
  Sterimol/B4: 5.26189  Sterimol/L: 12.0493 
 
 Surface and Volume Properties
  Accessible surface: 364.906  Positive charged surface: 251.075  Negative charged surface: 113.831  Volume: 168.75
  Hydrophobic surface: 202.642  Hydrophilic surface: 162.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.