MMsINC Database Search


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MMsINC code: MMs01282182

Type: Neutral
Formula: C₁₇H₁₄ClN₃O₂

SMILES:

Clc1ccc(cc1)C(=O)NNC(=O)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H14ClN3O2/c18-13-7-5-11(6-8-13)17(23)21-20-16(22)9-12-10-19-15-4-2-1-3-14(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)=79.7056 kcal/mol

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

Topological Properties
Globularity: 0.0675034	Sterimol/B1: 2.35273	Sterimol/B2: 2.45598	Sterimol/B3: 5.30282
Sterimol/B4: 6.05983	Sterimol/L: 17.927

Surface and Volume Properties
Accessible surface: 575.442	Positive charged surface: 279.416	Negative charged surface: 292.415	Volume: 295.5
Hydrophobic surface: 433.657	Hydrophilic surface: 141.785

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.