MMsINC Database Search


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MMsINC code: MMs01206124

Type: Neutral
Formula: C₁₉H₁₃Cl₂N₃O

SMILES:

Clc1ccccc1-c1nc(NCc2occc2)c2c(n1)cc(Cl)cc2

InChI:

InChI=1/C19H13Cl2N3O/c20-12-7-8-15-17(10-12)23-19(14-5-1-2-6-16(14)21)24-18(15)22-11-13-4-3-9-25-13/h1-10H,11H2,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9455 kcal/mol

Physical Properties
Molecular Weight: 370.239 g/mol	logS: -7.91585	SlogP: 6.0751	Reactive groups: 0

Topological Properties
Globularity: 0.026967	Sterimol/B1: 2.53219	Sterimol/B2: 3.00458	Sterimol/B3: 3.50362
Sterimol/B4: 11.6101	Sterimol/L: 15.7968

Surface and Volume Properties
Accessible surface: 601.058	Positive charged surface: 251.299	Negative charged surface: 338.688	Volume: 322.25
Hydrophobic surface: 546.604	Hydrophilic surface: 54.454

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.