MMsINC Database Search


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MMsINC code: MMs03451942

Type: Neutral
Formula: C₁₉H₁₃N₃O

SMILES:

O=C(Nc1nc2c(cc1)ccc1c2nccc1)c1ccccc1

InChI:

InChI=1/C19H13N3O/c23-19(15-5-2-1-3-6-15)22-16-11-10-14-9-8-13-7-4-12-20-17(13)18(14)21-16/h1-12H,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.097 kcal/mol

Physical Properties
Molecular Weight: 299.333 g/mol	logS: -4.84321	SlogP: 4.0353	Reactive groups: 0

Topological Properties
Globularity: 0.000381141	Sterimol/B1: 2.09985	Sterimol/B2: 2.26268	Sterimol/B3: 4.6388
Sterimol/B4: 6.16925	Sterimol/L: 16.4738

Surface and Volume Properties
Accessible surface: 531.187	Positive charged surface: 302.873	Negative charged surface: 218.061	Volume: 287.375
Hydrophobic surface: 463.054	Hydrophilic surface: 68.133

Pharmacophoric Properties
Hydrogen bond donors: 1	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.