MMsINC Database Search


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MMsINC code: MMs00822334

Type: Neutral
Formula: C₁₇H₁₄ClN₃O

SMILES:

Clc1ccc(cc1)/C(=N\NC(=O)c1c2c([nH]c1)cccc2)/C

InChI:

InChI=1/C17H14ClN3O/c1-11(12-6-8-13(18)9-7-12)20-21-17(22)15-10-19-16-5-3-2-4-14(15)16/h2-10,19H,1H3,(H,21,22)/b20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8216 kcal/mol

Physical Properties
Molecular Weight: 311.772 g/mol	logS: -4.8685	SlogP: 3.9753	Reactive groups: 0

Topological Properties
Globularity: 0.00223979	Sterimol/B1: 1.969	Sterimol/B2: 2.10269	Sterimol/B3: 2.51141
Sterimol/B4: 6.68235	Sterimol/L: 18.7389

Surface and Volume Properties
Accessible surface: 554.247	Positive charged surface: 255.417	Negative charged surface: 293.211	Volume: 291.75
Hydrophobic surface: 451.062	Hydrophilic surface: 103.185

Pharmacophoric Properties
Hydrogen bond donors: 2	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.