MMsINC Database Search


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MMsINC code: MMs00835673

Type: Neutral
Formula: C₂₀H₁₆N₄O

SMILES:

O=C(Nc1cc2nc([nH]c2cc1)-c1ccccc1)c1ccc(N)cc1

InChI:

InChI=1/C20H16N4O/c21-15-8-6-14(7-9-15)20(25)22-16-10-11-17-18(12-16)24-19(23-17)13-4-2-1-3-5-13/h1-12H,21H2,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2037 kcal/mol

Physical Properties
Molecular Weight: 328.375 g/mol	logS: -6.18111	SlogP: 4.0644	Reactive groups: 0

Topological Properties
Globularity: 0.00751548	Sterimol/B1: 2.54557	Sterimol/B2: 2.83471	Sterimol/B3: 3.50721
Sterimol/B4: 5.4539	Sterimol/L: 20.8934

Surface and Volume Properties
Accessible surface: 588.537	Positive charged surface: 337.321	Negative charged surface: 251.216	Volume: 314.125
Hydrophobic surface: 456.008	Hydrophilic surface: 132.529

Pharmacophoric Properties
Hydrogen bond donors: 4	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.