MMsINC Database Search


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MMsINC code: MMs02241537

Type: Neutral
Formula: C₂₀H₁₂N₄O₄

SMILES:

O1C=2N(C=C1c1ccccc1)C(=O)N(C(=O)N=2)c1oc(cn1)-c1ccccc1

InChI:

InChI=1/C20H12N4O4/c25-17-22-19-23(12-16(28-19)14-9-5-2-6-10-14)20(26)24(17)18-21-11-15(27-18)13-7-3-1-4-8-13/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6554 kcal/mol

Physical Properties
Molecular Weight: 372.34 g/mol	logS: -6.75374	SlogP: 4.0884	Reactive groups: 0

Topological Properties
Globularity: 2.10557e-07	Sterimol/B1: 2.099	Sterimol/B2: 2.10168	Sterimol/B3: 3.52423
Sterimol/B4: 4.65815	Sterimol/L: 21.3664

Surface and Volume Properties
Accessible surface: 605.394	Positive charged surface: 322.347	Negative charged surface: 283.047	Volume: 331.5
Hydrophobic surface: 459.626	Hydrophilic surface: 145.768

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.