MMsINC Database Search


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MMsINC code: MMs01569297

Type: Neutral
Formula: C₁₈H₁₅N₃O₂

SMILES:

O(CC(=O)Nc1ncccn1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C18H15N3O2/c22-17(21-18-19-11-4-12-20-18)13-23-16-9-7-15(8-10-16)14-5-2-1-3-6-14/h1-12H,13H2,(H,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9963 kcal/mol

Physical Properties
Molecular Weight: 305.337 g/mol	logS: -5.36267	SlogP: 3.1611	Reactive groups: 0

Topological Properties
Globularity: 0.00152252	Sterimol/B1: 2.3742	Sterimol/B2: 2.37589	Sterimol/B3: 3.5723
Sterimol/B4: 4.62095	Sterimol/L: 20.5194

Surface and Volume Properties
Accessible surface: 574.476	Positive charged surface: 341.94	Negative charged surface: 221.465	Volume: 294.375
Hydrophobic surface: 481.193	Hydrophilic surface: 93.283

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.