MMsINC Database Search


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MMsINC code: MMs02008358

Type: Neutral
Formula: C₂₀H₁₆ClN₅O

SMILES:

Clc1cc(NC(=O)Nc2cc(ccc2C)-c2nc3n(c2)C=CC=N3)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2053 kcal/mol

Physical Properties
Molecular Weight: 377.835 g/mol	logS: -6.22021	SlogP: 5.34252	Reactive groups: 0

Topological Properties
Globularity: 0.0352573	Sterimol/B1: 2.24979	Sterimol/B2: 3.61357	Sterimol/B3: 3.70966
Sterimol/B4: 10.818	Sterimol/L: 17.5584

Surface and Volume Properties
Accessible surface: 643.827	Positive charged surface: 346.481	Negative charged surface: 297.346	Volume: 344.5
Hydrophobic surface: 503.529	Hydrophilic surface: 140.298

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.