MMsINC Database Search


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MMsINC code: MMs00100772

Type: Neutral
Formula: C₁₇H₁₅ClN₂

SMILES:

Clc1cc(Nc2cc(nc3c2cccc3)C)c(cc1)C

InChI:

InChI=1/C17H15ClN2/c1-11-7-8-13(18)10-16(11)20-17-9-12(2)19-15-6-4-3-5-14(15)17/h3-10H,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.553 kcal/mol

Physical Properties
Molecular Weight: 282.774 g/mol	logS: -4.80189	SlogP: 5.24864	Reactive groups: 0

Topological Properties
Globularity: 0.0879497	Sterimol/B1: 2.30736	Sterimol/B2: 3.06839	Sterimol/B3: 5.19212
Sterimol/B4: 7.59096	Sterimol/L: 13.1661

Surface and Volume Properties
Accessible surface: 506.546	Positive charged surface: 257.54	Negative charged surface: 243.414	Volume: 274
Hydrophobic surface: 485.204	Hydrophilic surface: 21.342

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.