MMsINC Database Search


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MMsINC code: MMs01899147

Type: Neutral
Formula: C₁₅H₁₂ClN₅O₂

SMILES:

Clc1cc(NC(=O)\N=C(/Nc2oc3c(n2)cccc3)\N)ccc1

InChI:

InChI=1/C15H12ClN5O2/c16-9-4-3-5-10(8-9)18-14(22)20-13(17)21-15-19-11-6-1-2-7-12(11)23-15/h1-8H,(H4,17,18,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.596 kcal/mol

Physical Properties
Molecular Weight: 329.747 g/mol	logS: -5.64738	SlogP: 3.4399	Reactive groups: 0

Topological Properties
Globularity: 0.00718102	Sterimol/B1: 2.49149	Sterimol/B2: 2.59611	Sterimol/B3: 3.42449
Sterimol/B4: 6.89331	Sterimol/L: 17.2688

Surface and Volume Properties
Accessible surface: 558.872	Positive charged surface: 307.781	Negative charged surface: 251.092	Volume: 284.625
Hydrophobic surface: 384.7	Hydrophilic surface: 174.172

Pharmacophoric Properties
Hydrogen bond donors: 3	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.