MMsINC Database Search


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MMsINC code: MMs00772293

Type: Neutral
Formula: C₁₅H₁₁ClN₄O₂

SMILES:

Clc1cc2nc(oc2cc1)N\C(=N\C(=O)c1ccccc1)\N

InChI:

InChI=1/C15H11ClN4O2/c16-10-6-7-12-11(8-10)18-15(22-12)20-14(17)19-13(21)9-4-2-1-3-5-9/h1-8H,(H3,17,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3678 kcal/mol

Physical Properties
Molecular Weight: 314.732 g/mol	logS: -5.7502	SlogP: 3.0482	Reactive groups: 0

Topological Properties
Globularity: 0.00201855	Sterimol/B1: 2.09712	Sterimol/B2: 2.23084	Sterimol/B3: 2.48392
Sterimol/B4: 8.51993	Sterimol/L: 15.9783

Surface and Volume Properties
Accessible surface: 518.489	Positive charged surface: 261.686	Negative charged surface: 256.804	Volume: 272.5
Hydrophobic surface: 354.756	Hydrophilic surface: 163.733

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.