MMsINC Database Search


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MMsINC code: MMs00998970

Type: Neutral
Formula: C₂₀H₁₆N₄O₃

SMILES:

O=C1N2C(=Nc3n(C)c(cc13)C(=O)Nc1ccc(cc1)C(=O)C)C=CC=C2

InChI:

InChI=1/C20H16N4O3/c1-12(25)13-6-8-14(9-7-13)21-19(26)16-11-15-18(23(16)2)22-17-5-3-4-10-24(17)20(15)27/h3-11H,1-2H3,(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2757 kcal/mol

Physical Properties
Molecular Weight: 360.373 g/mol	logS: -4.09636	SlogP: 3.4085	Reactive groups: 0

Topological Properties
Globularity: 0.0110354	Sterimol/B1: 2.55802	Sterimol/B2: 3.02426	Sterimol/B3: 3.5629
Sterimol/B4: 5.10482	Sterimol/L: 20.4383

Surface and Volume Properties
Accessible surface: 598.269	Positive charged surface: 323.913	Negative charged surface: 274.356	Volume: 328.5
Hydrophobic surface: 466.037	Hydrophilic surface: 132.232

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.