MMsINC Database Search


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MMsINC code: MMs00880354

Type: Neutral
Formula: C₂₀H₁₆N₄O

SMILES:

O(C)c1ccccc1Nc1nc(nc2c1cccc2)-c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.155 kcal/mol

Physical Properties
Molecular Weight: 328.375 g/mol	logS: -5.5439	SlogP: 4.444	Reactive groups: 0

Topological Properties
Globularity: 0.0340569	Sterimol/B1: 2.24653	Sterimol/B2: 4.09823	Sterimol/B3: 6.21428
Sterimol/B4: 7.14425	Sterimol/L: 14.581

Surface and Volume Properties
Accessible surface: 571.464	Positive charged surface: 377.313	Negative charged surface: 183.045	Volume: 315.875
Hydrophobic surface: 510.185	Hydrophilic surface: 61.279

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.