MMsINC Database Search


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MMsINC code: MMs03106028

Type: Neutral
Formula: C₂₀H₁₆N₄O

SMILES:

O=C1N(c2ncncc2N=C1CCc1ccccc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.407 kcal/mol

Physical Properties
Molecular Weight: 328.375 g/mol	logS: -4.83473	SlogP: 3.86017	Reactive groups: 0

Topological Properties
Globularity: 0.0737953	Sterimol/B1: 3.28051	Sterimol/B2: 3.62261	Sterimol/B3: 3.6245
Sterimol/B4: 7.06313	Sterimol/L: 17.0373

Surface and Volume Properties
Accessible surface: 586.734	Positive charged surface: 377.453	Negative charged surface: 209.281	Volume: 320.25
Hydrophobic surface: 491.164	Hydrophilic surface: 95.57

Pharmacophoric Properties
Hydrogen bond donors: 0	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.