MMsINC Database Search


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MMsINC code: MMs00480148

Type: Neutral
Formula: C₁₅H₁₅ClN₃+

SMILES:

Clc1cc2c([nH]c(-c3ccncc3)c2CC[NH3+])cc1

InChI:

InChI=1/C15H14ClN3/c16-11-1-2-14-13(9-11)12(3-6-17)15(19-14)10-4-7-18-8-5-10/h1-2,4-5,7-9,19H,3,6,17H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2794 kcal/mol

Physical Properties
Molecular Weight: 272.759 g/mol	logS: -3.24811	SlogP: 2.66767	Reactive groups: 0

Topological Properties
Globularity: 0.12034	Sterimol/B1: 3.33262	Sterimol/B2: 3.33803	Sterimol/B3: 3.78711
Sterimol/B4: 6.81337	Sterimol/L: 14.0497

Surface and Volume Properties
Accessible surface: 503.744	Positive charged surface: 332.133	Negative charged surface: 167.102	Volume: 264.625
Hydrophobic surface: 384.882	Hydrophilic surface: 118.862

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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

MMs00480149
AURORAFEINCHEMIE-ZINC06732131