MMsINC Database Search


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MMsINC code: MMs01207312

Type: Neutral
Formula: C₂₀H₁₆ClN₃O

SMILES:

Clc1cc2nc(nc(NCc3occc3)c2cc1)Cc1ccccc1

InChI:

InChI=1/C20H16ClN3O/c21-15-8-9-17-18(12-15)23-19(11-14-5-2-1-3-6-14)24-20(17)22-13-16-7-4-10-25-16/h1-10,12H,11,13H2,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.036 kcal/mol

Physical Properties
Molecular Weight: 349.821 g/mol	logS: -6.13065	SlogP: 5.34547	Reactive groups: 0

Topological Properties
Globularity: 0.0953778	Sterimol/B1: 2.27093	Sterimol/B2: 2.99122	Sterimol/B3: 5.20144
Sterimol/B4: 10.8506	Sterimol/L: 15.8946

Surface and Volume Properties
Accessible surface: 621.648	Positive charged surface: 309.282	Negative charged surface: 306.83	Volume: 330
Hydrophobic surface: 567.905	Hydrophilic surface: 53.743

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.