MMsINC Database Search


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MMsINC code: MMs00599188

Type: Neutral
Formula: C₁₁H₁₅N₂+

SMILES:

[N+]1(C)=C(c2n(C=C1C)ccc2)CC

InChI:

InChI=1/C11H15N2/c1-4-10-11-6-5-7-13(11)8-9(2)12(10)3/h5-8H,4H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0882 kcal/mol

Physical Properties
Molecular Weight: 175.255 g/mol	logS: -0.84778	SlogP: 2.1614	Reactive groups: 0

Topological Properties
Globularity: 0.0935711	Sterimol/B1: 2.05058	Sterimol/B2: 2.56047	Sterimol/B3: 3.62894
Sterimol/B4: 7.45938	Sterimol/L: 10.5187

Surface and Volume Properties
Accessible surface: 377.199	Positive charged surface: 245.782	Negative charged surface: 131.417	Volume: 191.875
Hydrophobic surface: 325.119	Hydrophilic surface: 52.08

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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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Ions/Tautomers related molecules: no related molecules available.