MMsINC Database Search


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MMsINC code: MMs00757125

Type: Neutral
Formula: C₁₆H₁₁ClN₃+

SMILES:

Clc1ccc(cc1)\C=C(\C#N)/c1[nH+]c2c([nH]1)cccc2

InChI:

InChI=1/C16H10ClN3/c17-13-7-5-11(6-8-13)9-12(10-18)16-19-14-3-1-2-4-15(14)20-16/h1-9H,(H,19,20)/p+1/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2522 kcal/mol

Physical Properties
Molecular Weight: 280.738 g/mol	logS: -4.98054	SlogP: 3.69958	Reactive groups: 0

Topological Properties
Globularity: 0.0449564	Sterimol/B1: 3.28079	Sterimol/B2: 3.62914	Sterimol/B3: 4.43912
Sterimol/B4: 4.52946	Sterimol/L: 17.3507

Surface and Volume Properties
Accessible surface: 519.76	Positive charged surface: 257.571	Negative charged surface: 262.189	Volume: 264.375
Hydrophobic surface: 397.431	Hydrophilic surface: 122.329

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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

MMs00757126
CHEMBRIDGE-ZINC03901255