MMsINC Database Search


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MMsINC code: MMs00133078

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

O=C(Nc1ccc(cc1C)C)C(Cc1cccnc1)C#N

InChI:

InChI=1/C17H17N3O/c1-12-5-6-16(13(2)8-12)20-17(21)15(10-18)9-14-4-3-7-19-11-14/h3-8,11,15H,9H2,1-2H3,(H,20,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9125 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -2.92644	SlogP: 3.01939	Reactive groups: 0

Topological Properties
Globularity: 0.0365916	Sterimol/B1: 2.93859	Sterimol/B2: 3.17855	Sterimol/B3: 3.45573
Sterimol/B4: 5.54464	Sterimol/L: 17.4447

Surface and Volume Properties
Accessible surface: 537.211	Positive charged surface: 332.359	Negative charged surface: 204.852	Volume: 283.875
Hydrophobic surface: 440.393	Hydrophilic surface: 96.818

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.