MMsINC Database Search


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MMsINC code: MMs03321691

Type: Neutral
Formula: C₁₆H₁₃ClN₄O₂

SMILES:

Clc1cc(NC(=O)NC2=NN(C(=O)C2)c2ccccc2)ccc1

InChI:

InChI=1/C16H13ClN4O2/c17-11-5-4-6-12(9-11)18-16(23)19-14-10-15(22)21(20-14)13-7-2-1-3-8-13/h1-9H,10H2,(H2,18,19,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9442 kcal/mol

Physical Properties
Molecular Weight: 328.759 g/mol	logS: -4.67768	SlogP: 3.2119	Reactive groups: 0

Topological Properties
Globularity: 0.015185	Sterimol/B1: 2.68816	Sterimol/B2: 2.98693	Sterimol/B3: 3.24878
Sterimol/B4: 7.50438	Sterimol/L: 17.73

Surface and Volume Properties
Accessible surface: 560.687	Positive charged surface: 285.077	Negative charged surface: 275.61	Volume: 289
Hydrophobic surface: 444.659	Hydrophilic surface: 116.028

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.