MMsINC Database Search


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MMsINC code: MMs00335470

Type: Neutral
Formula: C₁₅H₁₆ClN₃O₂

SMILES:

Clc1ccc(cc1)-c1nc(on1)CCCC(=O)NCC=C

InChI:

InChI=1/C15H16ClN3O2/c1-2-10-17-13(20)4-3-5-14-18-15(19-21-14)11-6-8-12(16)9-7-11/h2,6-9H,1,3-5,10H2,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8169 kcal/mol

Physical Properties
Molecular Weight: 305.765 g/mol	logS: -4.70554	SlogP: 3.01487	Reactive groups: 0

Topological Properties
Globularity: 0.0315948	Sterimol/B1: 2.76536	Sterimol/B2: 3.31225	Sterimol/B3: 3.43912
Sterimol/B4: 5.65721	Sterimol/L: 20.7268

Surface and Volume Properties
Accessible surface: 587.613	Positive charged surface: 323.891	Negative charged surface: 263.722	Volume: 283
Hydrophobic surface: 428.677	Hydrophilic surface: 158.936

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.