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PUBCHEM-ZINC01437485

 MMsINC code: MMs02805608
Type: Ionized
Formula: C9H13N2O2+
SMILES:   O(C)c1cc(ccc1OC)C(=[NH2+])N
InChI:   InChI=1/C9H12N2O2/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H3,10,11)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.215 g/mol  logS: -1.91413  SlogP: -0.8318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678736  Sterimol/B1: 2.77433  Sterimol/B2: 2.82546  Sterimol/B3: 2.91287
  Sterimol/B4: 6.84195  Sterimol/L: 12.0051 
 
 Surface and Volume Properties
  Accessible surface: 399.575  Positive charged surface: 330.366  Negative charged surface: 69.209  Volume: 181.625
  Hydrophobic surface: 261.822  Hydrophilic surface: 137.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs02805607
PUBCHEM-ZINC01437485