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MMsINC code: MMs03661245

Type: Neutral
Formula: C₁₉H₁₆N₄O

SMILES:

O=C(N1NC(=CC1c1cc2nccnc2cc1)c1ccccc1)C

InChI:

InChI=1/C19H16N4O/c1-13(24)23-19(12-17(22-23)14-5-3-2-4-6-14)15-7-8-16-18(11-15)21-10-9-20-16/h2-12,19,22H,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.375 kcal/mol

Physical Properties
Molecular Weight: 316.364 g/mol	logS: -2.91698	SlogP: 3.1742	Reactive groups: 0

Topological Properties
Globularity: 0.0894403	Sterimol/B1: 2.41963	Sterimol/B2: 3.82912	Sterimol/B3: 4.1369
Sterimol/B4: 9.27078	Sterimol/L: 16.1762

Surface and Volume Properties
Accessible surface: 565.036	Positive charged surface: 351.811	Negative charged surface: 213.226	Volume: 305.875
Hydrophobic surface: 466.989	Hydrophilic surface: 98.047

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.