MMsINC Database Search


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MMsINC code: MMs00522890

Type: Neutral
Formula: C₂₀H₁₆N₄O

SMILES:

O=C(Nc1nn(cc1)Cc1c2c(ccc1)cccc2)c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0365 kcal/mol

Physical Properties
Molecular Weight: 328.375 g/mol	logS: -4.38382	SlogP: 3.9983	Reactive groups: 0

Topological Properties
Globularity: 0.0829209	Sterimol/B1: 2.55021	Sterimol/B2: 3.30821	Sterimol/B3: 4.98445
Sterimol/B4: 8.5469	Sterimol/L: 15.9104

Surface and Volume Properties
Accessible surface: 583.366	Positive charged surface: 351.124	Negative charged surface: 222.862	Volume: 317.625
Hydrophobic surface: 483.038	Hydrophilic surface: 100.328

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.