MMsINC Database Search


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MMsINC code: MMs02860512

Type: Neutral
Formula: C₁₃H₁₃ClN₂

SMILES:

Clc1cc2c(nc3c(CCCC3)c2N)cc1

InChI:

InChI=1/C13H13ClN2/c14-8-5-6-12-10(7-8)13(15)9-3-1-2-4-11(9)16-12/h5-7H,1-4H2,(H2,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.921 kcal/mol

Physical Properties
Molecular Weight: 232.714 g/mol	logS: -3.5174	SlogP: 3.34914	Reactive groups: 0

Topological Properties
Globularity: 0.0341174	Sterimol/B1: 2.92938	Sterimol/B2: 2.97218	Sterimol/B3: 3.18699
Sterimol/B4: 5.64322	Sterimol/L: 13.2953

Surface and Volume Properties
Accessible surface: 419.206	Positive charged surface: 245.283	Negative charged surface: 168.388	Volume: 219.5
Hydrophobic surface: 360.844	Hydrophilic surface: 58.362

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.