MMsINC Database Search


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MMsINC code: MMs01350099

Type: Neutral
Formula: C₁₈H₁₅N₃O₂

SMILES:

o1c2c(ncnc2Nc2cc(ccc2OC)C)c2c1cccc2

InChI:

InChI=1/C18H15N3O2/c1-11-7-8-15(22-2)13(9-11)21-18-17-16(19-10-20-18)12-5-3-4-6-14(12)23-17/h3-10H,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7784 kcal/mol

Physical Properties
Molecular Weight: 305.337 g/mol	logS: -6.00443	SlogP: 4.43662	Reactive groups: 0

Topological Properties
Globularity: 0.0158146	Sterimol/B1: 2.17074	Sterimol/B2: 2.54873	Sterimol/B3: 3.32994
Sterimol/B4: 8.81634	Sterimol/L: 16.0029

Surface and Volume Properties
Accessible surface: 543.902	Positive charged surface: 370.46	Negative charged surface: 168.596	Volume: 289
Hydrophobic surface: 453.247	Hydrophilic surface: 90.655

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.