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NCID-ZINC01605920

 MMsINC code: MMs02258044
Type: Tautomer
Formula: C10H11N3
SMILES:   n1c2c(ncc1CCN)cccc2
InChI:   InChI=1/C10H11N3/c11-6-5-8-7-12-9-3-1-2-4-10(9)13-8/h1-4,7H,5-6,11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.219 g/mol  logS: -0.56339  SlogP: 1.13097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336229  Sterimol/B1: 2.65482  Sterimol/B2: 3.33376  Sterimol/B3: 3.88395
  Sterimol/B4: 4.23869  Sterimol/L: 12.8687 
 
 Surface and Volume Properties
  Accessible surface: 384.237  Positive charged surface: 269.031  Negative charged surface: 115.205  Volume: 176.75
  Hydrophobic surface: 283.776  Hydrophilic surface: 100.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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:


MMs02258043
NCID-ZINC01605920