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PUBCHEM-ZINC04235046

 MMsINC code: MMs03105413
Type: Ionized
Formula: C10H12N3O2+
SMILES:   O1NC(=C(CC[NH3+])C1=O)c1cccnc1
InChI:   InChI=1/C10H11N3O2/c11-4-3-8-9(13-15-10(8)14)7-2-1-5-12-6-7/h1-2,5-6,13H,3-4,11H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.225 g/mol  logS: -0.48445  SlogP: -0.5139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139252  Sterimol/B1: 2.52697  Sterimol/B2: 2.63173  Sterimol/B3: 4.35046
  Sterimol/B4: 6.44173  Sterimol/L: 11.3887 
 
 Surface and Volume Properties
  Accessible surface: 410.059  Positive charged surface: 301.882  Negative charged surface: 108.177  Volume: 194.625
  Hydrophobic surface: 230.889  Hydrophilic surface: 179.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs03105410
PUBCHEM-ZINC04235046