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ANALYTICONDISCOVERY-ZINC08296564

 MMsINC code: MMs00039456
Type: Ionized
Formula: C12H14N3O2+
SMILES:   O=C1Nc2c(cccc2)C(=O)N2C1C([NH3+])CC2
InChI:   InChI=1/C12H13N3O2/c13-8-5-6-15-10(8)11(16)14-9-4-2-1-3-7(9)12(15)17/h1-4,8,10H,5-6,13H2,(H,14,16)/p+1/t8-,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.263 g/mol  logS: -1.79353  SlogP: -0.5363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848296  Sterimol/B1: 2.62403  Sterimol/B2: 3.647  Sterimol/B3: 3.84249
  Sterimol/B4: 4.93157  Sterimol/L: 12.3055 
 
 Surface and Volume Properties
  Accessible surface: 421.274  Positive charged surface: 292.888  Negative charged surface: 128.386  Volume: 214.75
  Hydrophobic surface: 268.231  Hydrophilic surface: 153.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00039455
ANALYTICONDISCOVERY-ZINC08296564