MMsINC Database Search


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MMsINC code: MMs00403022

Type: Neutral
Formula: C₁₇H₁₃ClN₄O

SMILES:

Clc1ccc(cc1)-c1n[nH]c2c1C(N(C)C2=O)c1ncccc1

InChI:

InChI=1/C17H13ClN4O/c1-22-16(12-4-2-3-9-19-12)13-14(20-21-15(13)17(22)23)10-5-7-11(18)8-6-10/h2-9,16H,1H3,(H,20,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1215 kcal/mol

Physical Properties
Molecular Weight: 324.771 g/mol	logS: -3.92853	SlogP: 3.3956	Reactive groups: 0

Topological Properties
Globularity: 0.21843	Sterimol/B1: 2.86019	Sterimol/B2: 5.36765	Sterimol/B3: 5.6325
Sterimol/B4: 5.86535	Sterimol/L: 14.1649

Surface and Volume Properties
Accessible surface: 533.434	Positive charged surface: 306.613	Negative charged surface: 226.821	Volume: 288.875
Hydrophobic surface: 417.683	Hydrophilic surface: 115.751

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.