MMsINC Database Search


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MMsINC code: MMs00123071

Type: Neutral
Formula: C₂₀H₁₆N₄O

SMILES:

O=C1N(N=C(C1)C)c1nc(cc(n1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C20H16N4O/c1-14-12-19(25)24(23-14)20-21-17(15-8-4-2-5-9-15)13-18(22-20)16-10-6-3-7-11-16/h2-11,13H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6749 kcal/mol

Physical Properties
Molecular Weight: 328.375 g/mol	logS: -6.3521	SlogP: 3.9232	Reactive groups: 0

Topological Properties
Globularity: 0.00680806	Sterimol/B1: 2.37478	Sterimol/B2: 2.39267	Sterimol/B3: 5.02546
Sterimol/B4: 9.36252	Sterimol/L: 15.273

Surface and Volume Properties
Accessible surface: 590.539	Positive charged surface: 322.121	Negative charged surface: 257.559	Volume: 320.25
Hydrophobic surface: 498.243	Hydrophilic surface: 92.296

Pharmacophoric Properties
Hydrogen bond donors: 0	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.