MMsINC Database Search


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MMsINC code: MMs01651621

Type: Neutral
Formula: C₁₅H₁₈N₄O

SMILES:

O=C1N2C/C(=N\CC)/N(CC2=Nc2c1cccc2)CC

InChI:

InChI=1/C15H18N4O/c1-3-16-13-10-19-14(9-18(13)4-2)17-12-8-6-5-7-11(12)15(19)20/h5-8H,3-4,9-10H2,1-2H3/b16-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5899 kcal/mol

Physical Properties
Molecular Weight: 270.336 g/mol	logS: -3.05007	SlogP: 1.9263	Reactive groups: 0

Topological Properties
Globularity: 0.0800927	Sterimol/B1: 2.48401	Sterimol/B2: 2.63269	Sterimol/B3: 4.32255
Sterimol/B4: 8.07527	Sterimol/L: 13.6564

Surface and Volume Properties
Accessible surface: 510.312	Positive charged surface: 354.652	Negative charged surface: 155.66	Volume: 268
Hydrophobic surface: 391.916	Hydrophilic surface: 118.396

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.