MMsINC Database Search


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MMsINC code: MMs00059848

Type: Neutral
Formula: C₂₀H₁₈N₄O₂

SMILES:

O=C(NCc1cccnc1)c1cc(ccc1)C(=O)NCc1cccnc1

InChI:

InChI=1/C20H18N4O2/c25-19(23-13-15-4-2-8-21-11-15)17-6-1-7-18(10-17)20(26)24-14-16-5-3-9-22-12-16/h1-12H,13-14H2,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2609 kcal/mol

Physical Properties
Molecular Weight: 346.39 g/mol	logS: -2.69666	SlogP: 2.8694	Reactive groups: 0

Topological Properties
Globularity: 0.0311642	Sterimol/B1: 2.56382	Sterimol/B2: 3.75507	Sterimol/B3: 3.75644
Sterimol/B4: 5.78077	Sterimol/L: 20.8447

Surface and Volume Properties
Accessible surface: 641.96	Positive charged surface: 418.97	Negative charged surface: 222.99	Volume: 333.625
Hydrophobic surface: 519.123	Hydrophilic surface: 122.837

Pharmacophoric Properties
Hydrogen bond donors: 2	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.