MMsINC Database Search


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MMsINC code: MMs00613470

Type: Neutral
Formula: C₂₀H₁₆N₄O

SMILES:

Oc1n(nc(c1)C)-c1nc(nc(c1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C20H16N4O/c1-14-12-19(25)24(23-14)18-13-17(15-8-4-2-5-9-15)21-20(22-18)16-10-6-3-7-11-16/h2-13,25H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.12 kcal/mol

Physical Properties
Molecular Weight: 328.375 g/mol	logS: -6.09645	SlogP: 4.01032	Reactive groups: 0

Topological Properties
Globularity: 0.0199138	Sterimol/B1: 2.50995	Sterimol/B2: 3.80197	Sterimol/B3: 7.06822
Sterimol/B4: 7.67753	Sterimol/L: 15.1294

Surface and Volume Properties
Accessible surface: 595.701	Positive charged surface: 316.8	Negative charged surface: 267.706	Volume: 319
Hydrophobic surface: 513.083	Hydrophilic surface: 82.618

Pharmacophoric Properties
Hydrogen bond donors: 1	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.