MMsINC Database Search


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MMsINC code: MMs01268274

Type: Neutral
Formula: C₁₇H₁₄ClN₃O₂

SMILES:

Clc1cc(ccc1)C(=O)NNC(=O)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H14ClN3O2/c18-13-5-3-4-11(8-13)17(23)21-20-16(22)9-12-10-19-15-7-2-1-6-14(12)15/h1-8,10,19H,9H2,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4342 kcal/mol

Physical Properties
Molecular Weight: 327.771 g/mol	logS: -4.66906	SlogP: 2.82497	Reactive groups: 0

Topological Properties
Globularity: 0.0699304	Sterimol/B1: 2.38025	Sterimol/B2: 3.42427	Sterimol/B3: 5.63293
Sterimol/B4: 5.98755	Sterimol/L: 17.0619

Surface and Volume Properties
Accessible surface: 577.651	Positive charged surface: 280.661	Negative charged surface: 293.38	Volume: 296
Hydrophobic surface: 435.867	Hydrophilic surface: 141.784

Pharmacophoric Properties
Hydrogen bond donors: 3	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.