MMsINC Database Search


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MMsINC code: MMs00656426

Type: Neutral
Formula: C₁₈H₁₈N₄O

SMILES:

O=C(Nc1cc2nc3n(CCN(C3)c3ccccc3)c2cc1)C

InChI:

InChI=1/C18H18N4O/c1-13(23)19-14-7-8-17-16(11-14)20-18-12-21(9-10-22(17)18)15-5-3-2-4-6-15/h2-8,11H,9-10,12H2,1H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.548 kcal/mol

Physical Properties
Molecular Weight: 306.369 g/mol	logS: -3.58401	SlogP: 3.5477	Reactive groups: 0

Topological Properties
Globularity: 0.0162244	Sterimol/B1: 2.76174	Sterimol/B2: 3.03011	Sterimol/B3: 3.04239
Sterimol/B4: 5.68545	Sterimol/L: 18.6775

Surface and Volume Properties
Accessible surface: 550.878	Positive charged surface: 347.201	Negative charged surface: 203.677	Volume: 295.875
Hydrophobic surface: 461.123	Hydrophilic surface: 89.755

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.