MMsINC Database Search


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MMsINC code: MMs01347402

Type: Neutral
Formula: C₁₆H₁₈N₄O

SMILES:

O=C(Nc1ccccc1N1CCCCC1)c1nccnc1

InChI:

InChI=1/C16H18N4O/c21-16(14-12-17-8-9-18-14)19-13-6-2-3-7-15(13)20-10-4-1-5-11-20/h2-3,6-9,12H,1,4-5,10-11H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.067 kcal/mol

Physical Properties
Molecular Weight: 282.347 g/mol	logS: -1.67307	SlogP: 2.7192	Reactive groups: 0

Topological Properties
Globularity: 0.0925799	Sterimol/B1: 2.53712	Sterimol/B2: 3.34643	Sterimol/B3: 4.0156
Sterimol/B4: 8.94505	Sterimol/L: 13.5428

Surface and Volume Properties
Accessible surface: 521.147	Positive charged surface: 394.086	Negative charged surface: 127.06	Volume: 275.75
Hydrophobic surface: 449.365	Hydrophilic surface: 71.782

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.