MMsINC Database Search


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MMsINC code: MMs00453898

Type: Neutral
Formula: C₁₈H₁₅ClN₄O

SMILES:

Clc1cc(Nn2nc-3c(c2C)C(=O)N(c2c-3cccc2)C)ccc1

InChI:

InChI=1/C18H15ClN4O/c1-11-16-17(14-8-3-4-9-15(14)22(2)18(16)24)21-23(11)20-13-7-5-6-12(19)10-13/h3-10,20H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0293 kcal/mol

Physical Properties
Molecular Weight: 338.798 g/mol	logS: -4.89744	SlogP: 3.97712	Reactive groups: 0

Topological Properties
Globularity: 0.0211338	Sterimol/B1: 1.98362	Sterimol/B2: 2.8268	Sterimol/B3: 3.31352
Sterimol/B4: 9.34978	Sterimol/L: 14.9907

Surface and Volume Properties
Accessible surface: 552.61	Positive charged surface: 299.404	Negative charged surface: 253.206	Volume: 307.625
Hydrophobic surface: 487.18	Hydrophilic surface: 65.43

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.