MMsINC Database Search


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MMsINC code: MMs02347438

Type: Neutral
Formula: C₁₆H₁₆N₄O

SMILES:

o1c2ncnc(N3CCCCC3)c2nc1-c1ccccc1

InChI:

InChI=1/C16H16N4O/c1-3-7-12(8-4-1)15-19-13-14(17-11-18-16(13)21-15)20-9-5-2-6-10-20/h1,3-4,7-8,11H,2,5-6,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3593 kcal/mol

Physical Properties
Molecular Weight: 280.331 g/mol	logS: -5.36073	SlogP: 3.2751	Reactive groups: 0

Topological Properties
Globularity: 0.0288288	Sterimol/B1: 3.09559	Sterimol/B2: 3.22553	Sterimol/B3: 3.2475
Sterimol/B4: 7.40189	Sterimol/L: 15.1255

Surface and Volume Properties
Accessible surface: 511.098	Positive charged surface: 359.264	Negative charged surface: 151.834	Volume: 270
Hydrophobic surface: 394.524	Hydrophilic surface: 116.574

Pharmacophoric Properties
Hydrogen bond donors: 0	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.