MMsINC Database Search


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MMsINC code: MMs01302902

Type: Neutral
Formula: C₂₀H₁₄N₄O₃

SMILES:

O=C1Nc2n(-c3c1cccc3)c1nc3c(nc1c2C(OCC)=O)cccc3

InChI:

InChI=1/C20H14N4O3/c1-2-27-20(26)15-16-18(22-13-9-5-4-8-12(13)21-16)24-14-10-6-3-7-11(14)19(25)23-17(15)24/h3-10H,2H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.491 kcal/mol

Physical Properties
Molecular Weight: 358.357 g/mol	logS: -5.71496	SlogP: 3.3161	Reactive groups: 0

Topological Properties
Globularity: 0.0409255	Sterimol/B1: 2.0792	Sterimol/B2: 4.873	Sterimol/B3: 5.61645
Sterimol/B4: 8.90353	Sterimol/L: 15.0828

Surface and Volume Properties
Accessible surface: 593.685	Positive charged surface: 325.632	Negative charged surface: 268.053	Volume: 320.125
Hydrophobic surface: 432.046	Hydrophilic surface: 161.639

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.