MMsINC Database Search


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MMsINC code: MMs00276764

Type: Neutral
Formula: C₁₇H₁₆ClN₃O

SMILES:

Clc1cc2c(nc(nc2-c2ccccc2)N(CCO)C)cc1

InChI:

InChI=1/C17H16ClN3O/c1-21(9-10-22)17-19-15-8-7-13(18)11-14(15)16(20-17)12-5-3-2-4-6-12/h2-8,11,22H,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5614 kcal/mol

Physical Properties
Molecular Weight: 313.788 g/mol	logS: -5.5905	SlogP: 3.3787	Reactive groups: 0

Topological Properties
Globularity: 0.0783176	Sterimol/B1: 2.14142	Sterimol/B2: 2.61939	Sterimol/B3: 3.91378
Sterimol/B4: 9.26429	Sterimol/L: 14.1676

Surface and Volume Properties
Accessible surface: 546.688	Positive charged surface: 342.006	Negative charged surface: 196.635	Volume: 294.875
Hydrophobic surface: 475.862	Hydrophilic surface: 70.826

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.