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PUBCHEM-ZINC02003536

 MMsINC code: MMs02844933
Type: Ionized
Formula: C11H16N3+
SMILES:   [NH3+]C(Cc1c2c([nH]c1)cccc2)CN
InChI:   InChI=1/C11H15N3/c12-6-9(13)5-8-7-14-11-4-2-1-3-10(8)11/h1-4,7,9,14H,5-6,12-13H2/p+1/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.9209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.27 g/mol  logS: -1.06814  SlogP: 0.27957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10024  Sterimol/B1: 2.56246  Sterimol/B2: 3.19701  Sterimol/B3: 3.41005
  Sterimol/B4: 6.57943  Sterimol/L: 12.6899 
 
 Surface and Volume Properties
  Accessible surface: 411.927  Positive charged surface: 306.508  Negative charged surface: 101.688  Volume: 202.5
  Hydrophobic surface: 261.422  Hydrophilic surface: 150.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02844932
PUBCHEM-ZINC02003536