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MMsINC code: MMs00858999

Type: Neutral
Formula: C₁₉H₁₄N₄O

SMILES:

O=C(Nc1cc(ccc1)-c1[nH]c2c(n1)cccc2)c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7645 kcal/mol

Physical Properties
Molecular Weight: 314.348 g/mol	logS: -5.20209	SlogP: 3.8772	Reactive groups: 0

Topological Properties
Globularity: 0.0130094	Sterimol/B1: 2.71026	Sterimol/B2: 2.88934	Sterimol/B3: 3.64299
Sterimol/B4: 7.64641	Sterimol/L: 17.4976

Surface and Volume Properties
Accessible surface: 563.933	Positive charged surface: 343.726	Negative charged surface: 220.207	Volume: 299.625
Hydrophobic surface: 475.005	Hydrophilic surface: 88.928

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.