MMsINC Database Search


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MMsINC code: MMs03242043

Type: Neutral
Formula: C₁₉H₁₆N₄O

SMILES:

OC(C(n1nnc2c1cccc2)c1ncccc1)c1ccccc1

InChI:

InChI=1/C19H16N4O/c24-19(14-8-2-1-3-9-14)18(16-11-6-7-13-20-16)23-17-12-5-4-10-15(17)21-22-23/h1-13,18-19,24H/t18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.853 kcal/mol

Physical Properties
Molecular Weight: 316.364 g/mol	logS: -3.27871	SlogP: 3.3403	Reactive groups: 0

Topological Properties
Globularity: 0.134659	Sterimol/B1: 3.41426	Sterimol/B2: 3.98453	Sterimol/B3: 4.23596
Sterimol/B4: 7.72682	Sterimol/L: 14.8771

Surface and Volume Properties
Accessible surface: 535.259	Positive charged surface: 291.852	Negative charged surface: 243.407	Volume: 303.625
Hydrophobic surface: 459.646	Hydrophilic surface: 75.613

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.