MMsINC Database Search


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MMsINC code: MMs00080504

Type: Neutral
Formula: C₂₀H₁₄N₄O₂

SMILES:

O(C(=O)c1ccncc1)c1ccc(Nc2ncnc3c2cccc3)cc1

InChI:

InChI=1/C20H14N4O2/c25-20(14-9-11-21-12-10-14)26-16-7-5-15(6-8-16)24-19-17-3-1-2-4-18(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)=105.717 kcal/mol

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

Topological Properties
Globularity: 0.0191055	Sterimol/B1: 2.75903	Sterimol/B2: 3.03995	Sterimol/B3: 3.26768
Sterimol/B4: 6.00619	Sterimol/L: 19.7252

Surface and Volume Properties
Accessible surface: 596.649	Positive charged surface: 372.222	Negative charged surface: 218.563	Volume: 320
Hydrophobic surface: 478.353	Hydrophilic surface: 118.296

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.