MMsINC Database Search


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MMsINC code: MMs00082149

Type: Neutral
Formula: C₂₀H₁₄N₄O₂

SMILES:

O(C(=O)c1cccnc1)c1cc(Nc2ncnc3c2cccc3)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.042 kcal/mol

Physical Properties
Molecular Weight: 342.358 g/mol	logS: -4.92192	SlogP: 3.9876	Reactive groups: 0

Topological Properties
Globularity: 0.054965	Sterimol/B1: 2.48558	Sterimol/B2: 4.46667	Sterimol/B3: 4.73098
Sterimol/B4: 6.6401	Sterimol/L: 17.3158

Surface and Volume Properties
Accessible surface: 595.992	Positive charged surface: 367.432	Negative charged surface: 223.093	Volume: 317.875
Hydrophobic surface: 475.882	Hydrophilic surface: 120.11

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.