MMsINC Database Search


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MMsINC code: MMs02094154

Type: Neutral
Formula: C₁₆H₁₁ClN₄O₂

SMILES:

Clc1ccc(NC(=O)NC2=NC(=O)N=C2c2ccccc2)cc1

InChI:

InChI=1/C16H11ClN4O2/c17-11-6-8-12(9-7-11)18-15(22)20-14-13(19-16(23)21-14)10-4-2-1-3-5-10/h1-9H,(H2,18,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3191 kcal/mol

Physical Properties
Molecular Weight: 326.743 g/mol	logS: -5.43069	SlogP: 3.4829	Reactive groups: 0

Topological Properties
Globularity: 0.0220559	Sterimol/B1: 2.53092	Sterimol/B2: 2.70818	Sterimol/B3: 3.04195
Sterimol/B4: 8.19061	Sterimol/L: 17.7981

Surface and Volume Properties
Accessible surface: 549.633	Positive charged surface: 254.226	Negative charged surface: 295.407	Volume: 281.875
Hydrophobic surface: 392.522	Hydrophilic surface: 157.111

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.