MMsINC Database Search


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MMsINC code: MMs02642616

Type: Neutral
Formula: C₂₀H₁₆N₄O

SMILES:

O=C(N\N=C\c1c2c(ccc1)cccc2)Cn1c2c(nc1)cccc2

InChI:

InChI=1/C20H16N4O/c25-20(13-24-14-21-18-10-3-4-11-19(18)24)23-22-12-16-8-5-7-15-6-1-2-9-17(15)16/h1-12,14H,13H2,(H,23,25)/b22-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.999 kcal/mol

Physical Properties
Molecular Weight: 328.375 g/mol	logS: -5.75618	SlogP: 3.6062	Reactive groups: 0

Topological Properties
Globularity: 0.0621534	Sterimol/B1: 2.54287	Sterimol/B2: 3.78815	Sterimol/B3: 4.99788
Sterimol/B4: 7.38063	Sterimol/L: 16.7077

Surface and Volume Properties
Accessible surface: 591.16	Positive charged surface: 346.581	Negative charged surface: 233.508	Volume: 317.625
Hydrophobic surface: 500.033	Hydrophilic surface: 91.127

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.