MMsINC Database Search


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MMsINC code: MMs02297214

Type: Neutral
Formula: C₁₇H₁₄ClN₃

SMILES:

Clc1ccc(cc1)\C=N\c1n(nc(c1)C)-c1ccccc1

InChI:

InChI=1/C17H14ClN3/c1-13-11-17(19-12-14-7-9-15(18)10-8-14)21(20-13)16-5-3-2-4-6-16/h2-12H,1H3/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4478 kcal/mol

Physical Properties
Molecular Weight: 295.773 g/mol	logS: -4.82247	SlogP: 4.58472	Reactive groups: 0

Topological Properties
Globularity: 0.0240519	Sterimol/B1: 2.24205	Sterimol/B2: 2.69167	Sterimol/B3: 2.82668
Sterimol/B4: 10.154	Sterimol/L: 14.7497

Surface and Volume Properties
Accessible surface: 546.834	Positive charged surface: 264.891	Negative charged surface: 281.943	Volume: 285.375
Hydrophobic surface: 517.414	Hydrophilic surface: 29.42

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.