MMsINC Database Search


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MMsINC code: MMs00543497

Type: Neutral
Formula: C₈H₁₀ClN₃O₂

SMILES:

Clc1cccc([N+](=O)[O-])c1NCCN

InChI:

InChI=1/C8H10ClN3O2/c9-6-2-1-3-7(12(13)14)8(6)11-5-4-10/h1-3,11H,4-5,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.739 kcal/mol

Physical Properties
Molecular Weight: 215.64 g/mol	logS: -2.39722	SlogP: 1.6188	Reactive groups: 0

Topological Properties
Globularity: 0.0718613	Sterimol/B1: 2.52584	Sterimol/B2: 3.31692	Sterimol/B3: 4.39796
Sterimol/B4: 5.56936	Sterimol/L: 11.9959

Surface and Volume Properties
Accessible surface: 389.305	Positive charged surface: 202.031	Negative charged surface: 187.274	Volume: 183.25
Hydrophobic surface: 238.185	Hydrophilic surface: 151.12

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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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Ions/Tautomers related molecules

MMs00543498
CHEMBLOCK-ZINC04142101