MMsINC Database Search


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MMsINC code: MMs01809003

Type: Neutral
Formula: C₂₂H₁₂ClN₅O

SMILES:

Clc1ccc(cc1)C(=O)NC=1C=Cn2c(C=1)c(c1nc3c(nc12)cccc3)C#N

InChI:

InChI=1/C22H12ClN5O/c23-14-7-5-13(6-8-14)22(29)25-15-9-10-28-19(11-15)16(12-24)20-21(28)27-18-4-2-1-3-17(18)26-20/h1-11H,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.219 kcal/mol

Physical Properties
Molecular Weight: 397.825 g/mol	logS: -6.69136	SlogP: 4.36478	Reactive groups: 0

Topological Properties
Globularity: 0.0173882	Sterimol/B1: 2.84329	Sterimol/B2: 3.07568	Sterimol/B3: 4.20641
Sterimol/B4: 6.35284	Sterimol/L: 21.6675

Surface and Volume Properties
Accessible surface: 648.132	Positive charged surface: 296.335	Negative charged surface: 351.797	Volume: 353
Hydrophobic surface: 491.644	Hydrophilic surface: 156.488

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.