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ALFAAESAR-ZINC00155383

 MMsINC code: MMs00020004
Type: Tautomer
Formula: C9H13N3
SMILES:   n1ccc(N2CCNCC2)cc1
InChI:   InChI=1/C9H13N3/c1-3-10-4-2-9(1)12-7-5-11-6-8-12/h1-4,11H,5-8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.224 g/mol  logS: 0.03007  SlogP: 0.4912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068561  Sterimol/B1: 2.42739  Sterimol/B2: 2.52007  Sterimol/B3: 3.41435
  Sterimol/B4: 4.74359  Sterimol/L: 10.9808 
 
 Surface and Volume Properties
  Accessible surface: 354.617  Positive charged surface: 303.429  Negative charged surface: 51.1876  Volume: 167.25
  Hydrophobic surface: 295.46  Hydrophilic surface: 59.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00020003
ALFAAESAR-ZINC00155383