MMsINC Database Search


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MMsINC code: MMs02718690

Type: Neutral
Formula: C₂₂H₁₆ClN₅O

SMILES:

Clc1ccc(cc1)-c1cn(nc1\C=N\NC(=O)c1ccncc1)-c1ccccc1

InChI:

InChI=1/C22H16ClN5O/c23-18-8-6-16(7-9-18)20-15-28(19-4-2-1-3-5-19)27-21(20)14-25-26-22(29)17-10-12-24-13-11-17/h1-15H,(H,26,29)/b25-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.119 kcal/mol

Physical Properties
Molecular Weight: 401.857 g/mol	logS: -5.74751	SlogP: 4.3516	Reactive groups: 0

Topological Properties
Globularity: 0.0165844	Sterimol/B1: 2.88513	Sterimol/B2: 3.08509	Sterimol/B3: 3.13443
Sterimol/B4: 12.8858	Sterimol/L: 18.3595

Surface and Volume Properties
Accessible surface: 690.575	Positive charged surface: 352.429	Negative charged surface: 338.147	Volume: 374.125
Hydrophobic surface: 568.263	Hydrophilic surface: 122.312

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.