MMsINC Database Search


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MMsINC code: MMs02138580

Type: Neutral
Formula: C₁₇H₁₂Cl₂N₂O

SMILES:

Clc1cc(Cl)cc(C2Nc3c(-n4c2ccc4)cccc3)c1O

InChI:

InChI=1/C17H12Cl2N2O/c18-10-8-11(17(22)12(19)9-10)16-15-6-3-7-21(15)14-5-2-1-4-13(14)20-16/h1-9,16,20,22H/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5992 kcal/mol

Physical Properties
Molecular Weight: 331.202 g/mol	logS: -4.49228	SlogP: 5.1001	Reactive groups: 0

Topological Properties
Globularity: 0.184831	Sterimol/B1: 3.75801	Sterimol/B2: 3.88579	Sterimol/B3: 4.19528
Sterimol/B4: 7.67817	Sterimol/L: 13.6156

Surface and Volume Properties
Accessible surface: 509.727	Positive charged surface: 210.111	Negative charged surface: 299.616	Volume: 285.75
Hydrophobic surface: 437.497	Hydrophilic surface: 72.23

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.