MMsINC Database Search


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MMsINC code: MMs00677825

Type: Neutral
Formula: C₁₉H₁₅ClN₄O

SMILES:

Clc1ccc(Nc2nc(NCc3occc3)c3c(n2)cccc3)cc1

InChI:

InChI=1/C19H15ClN4O/c20-13-7-9-14(10-8-13)22-19-23-17-6-2-1-5-16(17)18(24-19)21-12-15-4-3-11-25-15/h1-11H,12H2,(H2,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3741 kcal/mol

Physical Properties
Molecular Weight: 350.809 g/mol	logS: -6.71796	SlogP: 5.4983	Reactive groups: 0

Topological Properties
Globularity: 0.03256	Sterimol/B1: 2.63184	Sterimol/B2: 2.66714	Sterimol/B3: 3.81562
Sterimol/B4: 8.56481	Sterimol/L: 18.7608

Surface and Volume Properties
Accessible surface: 608.337	Positive charged surface: 304.321	Negative charged surface: 298.825	Volume: 322.875
Hydrophobic surface: 526.568	Hydrophilic surface: 81.769

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.