MMsINC Database Search


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MMsINC code: MMs02800875

Type: Neutral
Formula: C₁₅H₁₁ClN₄O

SMILES:

Clc1ccc(cc1)-c1nc(ncc1N1C=CC=CC1=O)N

InChI:

InChI=1/C15H11ClN4O/c16-11-6-4-10(5-7-11)14-12(9-18-15(17)19-14)20-8-2-1-3-13(20)21/h1-9H,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8761 kcal/mol

Physical Properties
Molecular Weight: 298.733 g/mol	logS: -4.76316	SlogP: 2.7957	Reactive groups: 0

Topological Properties
Globularity: 0.167691	Sterimol/B1: 2.57883	Sterimol/B2: 3.72039	Sterimol/B3: 3.722
Sterimol/B4: 8.75783	Sterimol/L: 12.4889

Surface and Volume Properties
Accessible surface: 491.814	Positive charged surface: 263.42	Negative charged surface: 226.323	Volume: 262.875
Hydrophobic surface: 353.786	Hydrophilic surface: 138.028

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.