MMsINC Database Search


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MMsINC code: MMs01223261

Type: Neutral
Formula: C₁₈H₁₈N₄O

SMILES:

O1CCN(\N=C\c2nc(n3c2C=CC=C3)-c2ccccc2)CC1

InChI:

InChI=1/C18H18N4O/c1-2-6-15(7-3-1)18-20-16(17-8-4-5-9-22(17)18)14-19-21-10-12-23-13-11-21/h1-9,14H,10-13H2/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.517 kcal/mol

Physical Properties
Molecular Weight: 306.369 g/mol	logS: -3.94063	SlogP: 2.7137	Reactive groups: 0

Topological Properties
Globularity: 0.0280175	Sterimol/B1: 2.95508	Sterimol/B2: 3.07915	Sterimol/B3: 3.25471
Sterimol/B4: 9.23622	Sterimol/L: 15.7439

Surface and Volume Properties
Accessible surface: 567.327	Positive charged surface: 376.52	Negative charged surface: 190.807	Volume: 301.75
Hydrophobic surface: 523.223	Hydrophilic surface: 44.104

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.