MMsINC Database Search


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MMsINC code: MMs03347181

Type: Neutral
Formula: C₂₀H₁₃ClN₄O

SMILES:

Clc1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)Nc1ncccn1

InChI:

InChI=1/C20H13ClN4O/c21-14-8-6-13(7-9-14)18-12-16(15-4-1-2-5-17(15)24-18)19(26)25-20-22-10-3-11-23-20/h1-12H,(H,22,23,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.699 kcal/mol

Physical Properties
Molecular Weight: 360.804 g/mol	logS: -6.57748	SlogP: 4.5975	Reactive groups: 0

Topological Properties
Globularity: 0.000354754	Sterimol/B1: 2.18882	Sterimol/B2: 2.2185	Sterimol/B3: 2.74265
Sterimol/B4: 10.8065	Sterimol/L: 16.8228

Surface and Volume Properties
Accessible surface: 592.409	Positive charged surface: 312.837	Negative charged surface: 268.501	Volume: 325
Hydrophobic surface: 510.375	Hydrophilic surface: 82.034

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.