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MMsINC code: MMs02819665

Type: Neutral
Formula: C₁₉H₁₄N₄O

SMILES:

O=C(Nc1cc2c(nc1)cccc2)Nc1cc2c(nc1)cccc2

InChI:

InChI=1/C19H14N4O/c24-19(22-15-9-13-5-1-3-7-17(13)20-11-15)23-16-10-14-6-2-4-8-18(14)21-12-16/h1-12H,(H2,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7257 kcal/mol

Physical Properties
Molecular Weight: 314.348 g/mol	logS: -4.42913	SlogP: 4.427	Reactive groups: 0

Topological Properties
Globularity: 0.0453057	Sterimol/B1: 2.25402	Sterimol/B2: 2.39703	Sterimol/B3: 4.16338
Sterimol/B4: 6.59167	Sterimol/L: 17.3417

Surface and Volume Properties
Accessible surface: 563.079	Positive charged surface: 343.787	Negative charged surface: 208.097	Volume: 296.875
Hydrophobic surface: 458.356	Hydrophilic surface: 104.723

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.