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ACROSORGANICS-ZINC00011113

 MMsINC code: MMs00002754
Type: Tautomer
Formula: C9H13N3
SMILES:   n1ccccc1N1CCNCC1
InChI:   InChI=1/C9H13N3/c1-2-4-11-9(3-1)12-7-5-10-6-8-12/h1-4,10H,5-8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.224 g/mol  logS: -0.28119  SlogP: 0.4912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601308  Sterimol/B1: 2.53781  Sterimol/B2: 2.63719  Sterimol/B3: 3.26738
  Sterimol/B4: 4.73594  Sterimol/L: 11.6444 
 
 Surface and Volume Properties
  Accessible surface: 363.356  Positive charged surface: 297.021  Negative charged surface: 66.3346  Volume: 169.875
  Hydrophobic surface: 310.156  Hydrophilic surface: 53.2
 
 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:


MMs00002753
ACROSORGANICS-ZINC00011113