MMsINC Database Search


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MMsINC code: MMs02008228

Type: Neutral
Formula: C₂₀H₁₅ClN₄O

SMILES:

Clc1cc(ccc1)C(=O)Nc1cc(ccc1C)-c1nc2n(c1)C=CC=N2

InChI:

InChI=1/C20H15ClN4O/c1-13-6-7-14(18-12-25-9-3-8-22-20(25)24-18)11-17(13)23-19(26)15-4-2-5-16(21)10-15/h2-12H,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0991 kcal/mol

Physical Properties
Molecular Weight: 362.82 g/mol	logS: -6.32303	SlogP: 4.95082	Reactive groups: 0

Topological Properties
Globularity: 0.0111779	Sterimol/B1: 2.38278	Sterimol/B2: 2.56143	Sterimol/B3: 3.42443
Sterimol/B4: 9.18686	Sterimol/L: 18.5478

Surface and Volume Properties
Accessible surface: 610.41	Positive charged surface: 310.296	Negative charged surface: 300.114	Volume: 331.875
Hydrophobic surface: 492.657	Hydrophilic surface: 117.753

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.