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APOLLO-ZINC02586031

 MMsINC code: MMs00055662
Type: Tautomer
Formula: C10H15N3
SMILES:   n1ccc(N2CCCNCC2)cc1
InChI:   InChI=1/C10H15N3/c1-4-11-7-9-13(8-1)10-2-5-12-6-3-10/h2-3,5-6,11H,1,4,7-9H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.251 g/mol  logS: -0.1717  SlogP: 0.8813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763317  Sterimol/B1: 2.72241  Sterimol/B2: 2.9425  Sterimol/B3: 3.25622
  Sterimol/B4: 4.90343  Sterimol/L: 11.2664 
 
 Surface and Volume Properties
  Accessible surface: 370.671  Positive charged surface: 311.549  Negative charged surface: 59.1219  Volume: 185.125
  Hydrophobic surface: 310.989  Hydrophilic surface: 59.682
 
 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:


MMs00055661
APOLLO-ZINC02586031