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MMsINC code: MMs00079631

Type: Neutral
Formula: C₁₁H₁₃N₂+

SMILES:

[NH2+]1CCc2[nH]c3c(c2C1)cccc3

InChI:

InChI=1/C11H12N2/c1-2-4-10-8(3-1)9-7-12-6-5-11(9)13-10/h1-4,12-13H,5-7H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.7598 kcal/mol

Physical Properties
Molecular Weight: 173.239 g/mol	logS: -1.72768	SlogP: 1.05377	Reactive groups: 0

Topological Properties
Globularity: 0.0403232	Sterimol/B1: 2.69465	Sterimol/B2: 2.87301	Sterimol/B3: 2.8779
Sterimol/B4: 5.13073	Sterimol/L: 11.9572

Surface and Volume Properties
Accessible surface: 375.164	Positive charged surface: 279.069	Negative charged surface: 90.994	Volume: 181
Hydrophobic surface: 291.367	Hydrophilic surface: 83.797

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00079632
ASINEX-ZINC00128136