MMsINC Database Search


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MMsINC code: MMs02008364

Type: Neutral
Formula: C₂₀H₁₆ClN₅O

SMILES:

Clc1cc(NC(=O)Nc2cc(ccc2)-c2nc3n(C=CC=N3)c2C)ccc1

InChI:

InChI=1/C20H16ClN5O/c1-13-18(25-19-22-9-4-10-26(13)19)14-5-2-7-16(11-14)23-20(27)24-17-8-3-6-15(21)12-17/h2-12H,1H3,(H2,23,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1121 kcal/mol

Physical Properties
Molecular Weight: 377.835 g/mol	logS: -6.37313	SlogP: 5.34252	Reactive groups: 0

Topological Properties
Globularity: 0.0419805	Sterimol/B1: 3.36672	Sterimol/B2: 4.31543	Sterimol/B3: 4.78917
Sterimol/B4: 7.73519	Sterimol/L: 17.4615

Surface and Volume Properties
Accessible surface: 634.378	Positive charged surface: 342.685	Negative charged surface: 291.693	Volume: 342.375
Hydrophobic surface: 496.895	Hydrophilic surface: 137.483

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.