MMsINC Database Search


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MMsINC code: MMs00613751

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

o1nc(-c2ccccc2)c(C(=O)Nc2ncc(cc2)C)c1C

InChI:

InChI=1/C17H15N3O2/c1-11-8-9-14(18-10-11)19-17(21)15-12(2)22-20-16(15)13-6-4-3-5-7-13/h3-10H,1-2H3,(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.299 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -3.92338	SlogP: 3.60574	Reactive groups: 0

Topological Properties
Globularity: 0.08253	Sterimol/B1: 3.17153	Sterimol/B2: 4.45501	Sterimol/B3: 5.16288
Sterimol/B4: 7.33875	Sterimol/L: 14.3263

Surface and Volume Properties
Accessible surface: 545.655	Positive charged surface: 301.961	Negative charged surface: 243.694	Volume: 283.5
Hydrophobic surface: 474.851	Hydrophilic surface: 70.804

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.