MMsINC Database Search


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MMsINC code: MMs03241986

Type: Neutral
Formula: C₁₉H₁₆N₄O

SMILES:

OC(C(n1nnc2c1cccc2)c1ccncc1)c1ccccc1

InChI:

InChI=1/C19H16N4O/c24-19(15-6-2-1-3-7-15)18(14-10-12-20-13-11-14)23-17-9-5-4-8-16(17)21-22-23/h1-13,18-19,24H/t18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8214 kcal/mol

Physical Properties
Molecular Weight: 316.364 g/mol	logS: -3.12579	SlogP: 3.3403	Reactive groups: 0

Topological Properties
Globularity: 0.269617	Sterimol/B1: 2.32634	Sterimol/B2: 3.91562	Sterimol/B3: 3.9854
Sterimol/B4: 8.36576	Sterimol/L: 13.048

Surface and Volume Properties
Accessible surface: 535.144	Positive charged surface: 317.767	Negative charged surface: 217.378	Volume: 306.875
Hydrophobic surface: 445.934	Hydrophilic surface: 89.21

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.