MMsINC Database Search


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MMsINC code: MMs01829294

Type: Neutral
Formula: C₁₉H₁₆N₄O

SMILES:

O(c1ccc(cc1)C#N)c1nc(nc(c1)C)NCc1ccccc1

InChI:

InChI=1/C19H16N4O/c1-14-11-18(24-17-9-7-15(12-20)8-10-17)23-19(22-14)21-13-16-5-3-2-4-6-16/h2-11H,13H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.93 kcal/mol

Physical Properties
Molecular Weight: 316.364 g/mol	logS: -5.21213	SlogP: 4.3275	Reactive groups: 0

Topological Properties
Globularity: 0.123123	Sterimol/B1: 2.08622	Sterimol/B2: 3.65803	Sterimol/B3: 3.73071
Sterimol/B4: 12.9382	Sterimol/L: 13.8837

Surface and Volume Properties
Accessible surface: 598.274	Positive charged surface: 350.492	Negative charged surface: 247.782	Volume: 312.125
Hydrophobic surface: 469.176	Hydrophilic surface: 129.098

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.