MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00079122

Type: Neutral
Formula: C₁₅H₁₃ClN₂O

SMILES:

Clc1ccc(N)cc1-c1oc2cc(C)c(cc2n1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8845 kcal/mol

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

Topological Properties
Globularity: 0.00615944	Sterimol/B1: 2.10122	Sterimol/B2: 2.42413	Sterimol/B3: 2.51178
Sterimol/B4: 6.71594	Sterimol/L: 14.8549

Surface and Volume Properties
Accessible surface: 492.715	Positive charged surface: 278.028	Negative charged surface: 214.687	Volume: 252.75
Hydrophobic surface: 398.572	Hydrophilic surface: 94.143

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.