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PUBCHEM-ZINC06079886

 MMsINC code: MMs03532490
Type: Ionized
Formula: C9H15N2O2+
SMILES:   OC(C([NH3+])CO)c1ccc(N)cc1
InChI:   InChI=1/C9H14N2O2/c10-7-3-1-6(2-4-7)9(13)8(11)5-12/h1-4,8-9,12-13H,5,10-11H2/p+1/t8-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.231 g/mol  logS: -0.34121  SlogP: -0.9995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133291  Sterimol/B1: 2.35465  Sterimol/B2: 2.44361  Sterimol/B3: 3.90641
  Sterimol/B4: 4.37427  Sterimol/L: 12.8786 
 
 Surface and Volume Properties
  Accessible surface: 392.078  Positive charged surface: 299.169  Negative charged surface: 92.9086  Volume: 184.125
  Hydrophobic surface: 193.722  Hydrophilic surface: 198.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03532489
PUBCHEM-ZINC06079886