MMsINC Database Search


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MMsINC code: MMs02798760

Type: Neutral
Formula: C₁₈H₁₃ClN₄O₂

SMILES:

Clc1cc(ccc1)C(=O)Nc1ncc(NC(=O)c2ccncc2)cc1

InChI:

InChI=1/C18H13ClN4O2/c19-14-3-1-2-13(10-14)18(25)23-16-5-4-15(11-21-16)22-17(24)12-6-8-20-9-7-12/h1-11H,(H,22,24)(H,21,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2005 kcal/mol

Physical Properties
Molecular Weight: 352.781 g/mol	logS: -3.85413	SlogP: 3.6346	Reactive groups: 0

Topological Properties
Globularity: 0.00953799	Sterimol/B1: 2.33409	Sterimol/B2: 2.69932	Sterimol/B3: 3.19354
Sterimol/B4: 5.96587	Sterimol/L: 19.842

Surface and Volume Properties
Accessible surface: 591.322	Positive charged surface: 332.636	Negative charged surface: 258.686	Volume: 313.75
Hydrophobic surface: 485.588	Hydrophilic surface: 105.734

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.