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PUBCHEM-ZINC06119098

 MMsINC code: MMs03548072
Type: Ionized
Formula: C10H16N3O3+
SMILES:   OC1C([NH3+])C(N2C=CC=NC2=O)CC1CO
InChI:   InChI=1/C10H15N3O3/c11-8-7(4-6(5-14)9(8)15)13-3-1-2-12-10(13)16/h1-3,6-9,14-15H,4-5,11H2/p+1/t6-,7+,8+,9-/m0/s1

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Potential Energy
Epot(MMFF94)=34.2021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.256 g/mol  logS: 0.04936  SlogP: -1.6413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175818  Sterimol/B1: 2.29367  Sterimol/B2: 2.63062  Sterimol/B3: 4.38342
  Sterimol/B4: 5.59757  Sterimol/L: 11.7062 
 
 Surface and Volume Properties
  Accessible surface: 404.985  Positive charged surface: 294.165  Negative charged surface: 110.82  Volume: 206.875
  Hydrophobic surface: 200.559  Hydrophilic surface: 204.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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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Parent related molecule:


MMs03548071
PUBCHEM-ZINC06119098