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MMsINC code: MMs02082747

Type: Neutral
Formula: C₁₉H₁₈N₄O₃

SMILES:

O=C(N)c1ccc(NC(=O)C(=O)NCCc2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C19H18N4O3/c20-17(24)12-5-7-14(8-6-12)23-19(26)18(25)21-10-9-13-11-22-16-4-2-1-3-15(13)16/h1-8,11,22H,9-10H2,(H2,20,24)(H,21,25)(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0576 kcal/mol

Physical Properties
Molecular Weight: 350.378 g/mol	logS: -4.13093	SlogP: 1.56417	Reactive groups: 0

Topological Properties
Globularity: 0.0265654	Sterimol/B1: 2.097	Sterimol/B2: 2.42895	Sterimol/B3: 4.61249
Sterimol/B4: 6.44924	Sterimol/L: 20.836

Surface and Volume Properties
Accessible surface: 632.023	Positive charged surface: 372.172	Negative charged surface: 254.481	Volume: 327.125
Hydrophobic surface: 381.572	Hydrophilic surface: 250.451

Pharmacophoric Properties
Hydrogen bond donors: 4	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.