MMsINC Database Search


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MMsINC code: MMs03106579

Type: Neutral
Formula: C₂₀H₁₆N₄O₃

SMILES:

O(c1ccccc1)c1nc2N(Cc3cc(OC)ccc3)C(=O)C=Nc2cn1

InChI:

InChI=1/C20H16N4O3/c1-26-16-9-5-6-14(10-16)13-24-18(25)12-21-17-11-22-20(23-19(17)24)27-15-7-3-2-4-8-15/h2-12H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6643 kcal/mol

Physical Properties
Molecular Weight: 360.373 g/mol	logS: -5.20351	SlogP: 3.793	Reactive groups: 0

Topological Properties
Globularity: 0.0618816	Sterimol/B1: 2.63933	Sterimol/B2: 2.84159	Sterimol/B3: 4.67119
Sterimol/B4: 7.95661	Sterimol/L: 17.8723

Surface and Volume Properties
Accessible surface: 612.165	Positive charged surface: 414.143	Negative charged surface: 198.022	Volume: 334.5
Hydrophobic surface: 501.122	Hydrophilic surface: 111.043

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.