MMsINC Database Search


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MMsINC code: MMs01685628

Type: Neutral
Formula: C₁₉H₁₄N₄O

SMILES:

O=C(Nc1c2ncccc2ccc1)c1n(cnc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.971 kcal/mol

Physical Properties
Molecular Weight: 314.348 g/mol	logS: -4.41842	SlogP: 3.6728	Reactive groups: 0

Topological Properties
Globularity: 0.0421103	Sterimol/B1: 2.84788	Sterimol/B2: 3.11209	Sterimol/B3: 3.45239
Sterimol/B4: 7.51093	Sterimol/L: 15.8096

Surface and Volume Properties
Accessible surface: 551.751	Positive charged surface: 347.37	Negative charged surface: 199.482	Volume: 298.875
Hydrophobic surface: 491.891	Hydrophilic surface: 59.86

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.