MMsINC Database Search


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MMsINC code: MMs01864002

Type: Neutral
Formula: C₁₃H₁₂ClN₃O

SMILES:

Clc1cc2c3ncnc(OCCC)c3[nH]c2cc1

InChI:

InChI=1/C13H12ClN3O/c1-2-5-18-13-12-11(15-7-16-13)9-6-8(14)3-4-10(9)17-12/h3-4,6-7,17H,2,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.952 kcal/mol

Physical Properties
Molecular Weight: 261.712 g/mol	logS: -4.01803	SlogP: 3.5533	Reactive groups: 0

Topological Properties
Globularity: 0.0110406	Sterimol/B1: 2.37479	Sterimol/B2: 2.37608	Sterimol/B3: 3.86859
Sterimol/B4: 5.8014	Sterimol/L: 16.597

Surface and Volume Properties
Accessible surface: 484.309	Positive charged surface: 290.007	Negative charged surface: 188.333	Volume: 236.875
Hydrophobic surface: 365.793	Hydrophilic surface: 118.516

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.