MMsINC Database Search


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MMsINC code: MMs03793232

Type: Neutral
Formula: C₂₀H₁₄ClN₃O

SMILES:

Clc1cc(\C=N\c2cc(ccc2)-c2[nH]c3c(n2)cccc3)c(O)cc1

InChI:

InChI=1/C20H14ClN3O/c21-15-8-9-19(25)14(10-15)12-22-16-5-3-4-13(11-16)20-23-17-6-1-2-7-18(17)24-20/h1-12,25H,(H,23,24)/b22-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1085 kcal/mol

Physical Properties
Molecular Weight: 347.805 g/mol	logS: -6.78732	SlogP: 5.3395	Reactive groups: 0

Topological Properties
Globularity: 0.0185272	Sterimol/B1: 3.47756	Sterimol/B2: 3.51679	Sterimol/B3: 3.68013
Sterimol/B4: 6.7966	Sterimol/L: 19.6585

Surface and Volume Properties
Accessible surface: 612.535	Positive charged surface: 311.859	Negative charged surface: 300.676	Volume: 320.5
Hydrophobic surface: 525.586	Hydrophilic surface: 86.949

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.