MMsINC Database Search


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MMsINC code: MMs02706125

Type: Neutral
Formula: C₁₅H₁₂Cl₂N₂O

SMILES:

Clc1cc(cc(Cl)c1N)-c1oc2cc(C)c(cc2n1)C

InChI:

InChI=1/C15H12Cl2N2O/c1-7-3-12-13(4-8(7)2)20-15(19-12)9-5-10(16)14(18)11(17)6-9/h3-6H,18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1733 kcal/mol

Physical Properties
Molecular Weight: 307.18 g/mol	logS: -6.83785	SlogP: 5.00064	Reactive groups: 0

Topological Properties
Globularity: 0.00563733	Sterimol/B1: 2.10166	Sterimol/B2: 2.51178	Sterimol/B3: 3.30666
Sterimol/B4: 6.19731	Sterimol/L: 15.5973

Surface and Volume Properties
Accessible surface: 514.842	Positive charged surface: 244.613	Negative charged surface: 270.228	Volume: 265
Hydrophobic surface: 430.81	Hydrophilic surface: 84.032

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