MMsINC Database Search


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MMsINC code: MMs00709011

Type: Neutral
Formula: C₁₉H₁₆N₄O₂

SMILES:

O(c1ccc(OC)cc1)c1ncnc2n(cnc12)Cc1ccccc1

InChI:

InChI=1/C19H16N4O2/c1-24-15-7-9-16(10-8-15)25-19-17-18(20-12-21-19)23(13-22-17)11-14-5-3-2-4-6-14/h2-10,12-13H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4812 kcal/mol

Physical Properties
Molecular Weight: 332.363 g/mol	logS: -5.2782	SlogP: 3.9419	Reactive groups: 0

Topological Properties
Globularity: 0.0640012	Sterimol/B1: 3.27343	Sterimol/B2: 3.39974	Sterimol/B3: 4.39508
Sterimol/B4: 5.56885	Sterimol/L: 18.1659

Surface and Volume Properties
Accessible surface: 594.469	Positive charged surface: 409.214	Negative charged surface: 185.255	Volume: 316.875
Hydrophobic surface: 503.851	Hydrophilic surface: 90.618

Pharmacophoric Properties
Hydrogen bond donors: 0	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.