MMsINC Database Search


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MMsINC code: MMs01058848

Type: Neutral
Formula: C₂₀H₁₆N₄O

SMILES:

O=C(NCc1ccccc1)c1ccc(-n2c3ncccc3nc2)cc1

InChI:

InChI=1/C20H16N4O/c25-20(22-13-15-5-2-1-3-6-15)16-8-10-17(11-9-16)24-14-23-18-7-4-12-21-19(18)24/h1-12,14H,13H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4933 kcal/mol

Physical Properties
Molecular Weight: 328.375 g/mol	logS: -5.4154	SlogP: 3.6169	Reactive groups: 0

Topological Properties
Globularity: 0.0459864	Sterimol/B1: 2.78252	Sterimol/B2: 3.39132	Sterimol/B3: 4.16336
Sterimol/B4: 7.00437	Sterimol/L: 17.7279

Surface and Volume Properties
Accessible surface: 603.994	Positive charged surface: 361.611	Negative charged surface: 242.383	Volume: 318.625
Hydrophobic surface: 523.386	Hydrophilic surface: 80.608

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.