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MMsINC code: MMs01068600

Type: Neutral
Formula: C₁₉H₁₅ClN₄O₂

SMILES:

Clc1cc(NC(=O)CN2N=Cc3c([nH]c4c3cc(cc4)C)C2=O)ccc1

InChI:

InChI=1/C19H15ClN4O2/c1-11-5-6-16-14(7-11)15-9-21-24(19(26)18(15)23-16)10-17(25)22-13-4-2-3-12(20)8-13/h2-9,23H,10H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.323 kcal/mol

Physical Properties
Molecular Weight: 366.808 g/mol	logS: -5.43412	SlogP: 3.55812	Reactive groups: 0

Topological Properties
Globularity: 0.068526	Sterimol/B1: 3.30346	Sterimol/B2: 3.57898	Sterimol/B3: 4.75566
Sterimol/B4: 5.63988	Sterimol/L: 19.6056

Surface and Volume Properties
Accessible surface: 615.812	Positive charged surface: 321.563	Negative charged surface: 288.615	Volume: 326.75
Hydrophobic surface: 467.08	Hydrophilic surface: 148.732

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.