MMsINC Database Search


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MMsINC code: MMs01207374

Type: Neutral
Formula: C₁₅H₁₄ClN₃O₂

SMILES:

Clc1cc2nc(nc(NCCOC)c2cc1)-c1occc1

InChI:

InChI=1/C15H14ClN3O2/c1-20-8-6-17-14-11-5-4-10(16)9-12(11)18-15(19-14)13-3-2-7-21-13/h2-5,7,9H,6,8H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3104 kcal/mol

Physical Properties
Molecular Weight: 303.749 g/mol	logS: -5.37218	SlogP: 3.6015	Reactive groups: 0

Topological Properties
Globularity: 0.022802	Sterimol/B1: 2.42274	Sterimol/B2: 3.51336	Sterimol/B3: 4.87058
Sterimol/B4: 9.08833	Sterimol/L: 14.9134

Surface and Volume Properties
Accessible surface: 550.586	Positive charged surface: 326.973	Negative charged surface: 219.015	Volume: 276.25
Hydrophobic surface: 487.232	Hydrophilic surface: 63.354

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.