MMsINC Database Search


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MMsINC code: MMs02635929

Type: Neutral
Formula: C₁₅H₁₃ClN₂O

SMILES:

Clc1ccc(cc1N)-c1oc2cc(C)c(cc2n1)C

InChI:

InChI=1/C15H13ClN2O/c1-8-5-13-14(6-9(8)2)19-15(18-13)10-3-4-11(16)12(17)7-10/h3-7H,17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9024 kcal/mol

Physical Properties
Molecular Weight: 272.735 g/mol	logS: -6.10356	SlogP: 4.34724	Reactive groups: 0

Topological Properties
Globularity: 0.00603501	Sterimol/B1: 2.10017	Sterimol/B2: 2.42457	Sterimol/B3: 2.51182
Sterimol/B4: 5.77618	Sterimol/L: 16.0675

Surface and Volume Properties
Accessible surface: 498.203	Positive charged surface: 268.469	Negative charged surface: 229.734	Volume: 250.875
Hydrophobic surface: 404.868	Hydrophilic surface: 93.335

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.