MMsINC Database Search


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MMsINC code: MMs02107140

Type: Neutral
Formula: C₂₀H₁₄N₄O₂

SMILES:

O(c1ccc(cc1)-c1nn(cc1)C(=O)c1ccccc1)c1ncccn1

InChI:

InChI=1/C20H14N4O2/c25-19(16-5-2-1-3-6-16)24-14-11-18(23-24)15-7-9-17(10-8-15)26-20-21-12-4-13-22-20/h1-14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.638 kcal/mol

Physical Properties
Molecular Weight: 342.358 g/mol	logS: -5.55263	SlogP: 3.8209	Reactive groups: 0

Topological Properties
Globularity: 0.0368192	Sterimol/B1: 2.51514	Sterimol/B2: 2.90753	Sterimol/B3: 4.25428
Sterimol/B4: 8.29814	Sterimol/L: 18.3242

Surface and Volume Properties
Accessible surface: 598.488	Positive charged surface: 337.043	Negative charged surface: 261.445	Volume: 319.5
Hydrophobic surface: 493.623	Hydrophilic surface: 104.865

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.