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MMsINC code: MMs01223478

Type: Neutral
Formula: C₁₉H₁₆N₄O₂

SMILES:

o1nc(NC(c2ccc3c(nccc3)c2O)c2ncccc2)cc1C

InChI:

InChI=1/C19H16N4O2/c1-12-11-16(23-25-12)22-18(15-6-2-3-9-20-15)14-8-7-13-5-4-10-21-17(13)19(14)24/h2-11,18,24H,1H3,(H,22,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8812 kcal/mol

Physical Properties
Molecular Weight: 332.363 g/mol	logS: -3.10951	SlogP: 3.92882	Reactive groups: 0

Topological Properties
Globularity: 0.233142	Sterimol/B1: 2.41153	Sterimol/B2: 3.08225	Sterimol/B3: 4.9627
Sterimol/B4: 10.6364	Sterimol/L: 13.854

Surface and Volume Properties
Accessible surface: 576.229	Positive charged surface: 348.098	Negative charged surface: 222.884	Volume: 313.625
Hydrophobic surface: 478.607	Hydrophilic surface: 97.622

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.