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PUBCHEM-ZINC06116422

 MMsINC code: MMs03545377
Type: Neutral
Formula: C9H11N3O2
SMILES:   OC(C(N=[N+]=[N-])c1ccccc1)CO
InChI:   InChI=1/C9H11N3O2/c10-12-11-9(8(14)6-13)7-4-2-1-3-5-7/h1-5,8-9,13-14H,6H2/t8-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=79.0406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.206 g/mol  logS: -1.11948  SlogP: 1.4867  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.131949  Sterimol/B1: 2.96167  Sterimol/B2: 3.64293  Sterimol/B3: 3.77315
  Sterimol/B4: 3.9777  Sterimol/L: 12.0221 
 
 Surface and Volume Properties
  Accessible surface: 389.183  Positive charged surface: 205.122  Negative charged surface: 184.061  Volume: 179.125
  Hydrophobic surface: 223.826  Hydrophilic surface: 165.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.