MMsINC Database Search


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MMsINC code: MMs02078961

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O=C(Nc1ccc(cc1)CC)C(=O)NCc1ccncc1

InChI:

InChI=1/C16H17N3O2/c1-2-12-3-5-14(6-4-12)19-16(21)15(20)18-11-13-7-9-17-10-8-13/h3-10H,2,11H2,1H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.226 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -3.25844	SlogP: 2.16527	Reactive groups: 0

Topological Properties
Globularity: 0.0458956	Sterimol/B1: 2.27572	Sterimol/B2: 2.97131	Sterimol/B3: 4.4508
Sterimol/B4: 5.87778	Sterimol/L: 17.5267

Surface and Volume Properties
Accessible surface: 557.216	Positive charged surface: 373.195	Negative charged surface: 184.021	Volume: 279.25
Hydrophobic surface: 414.279	Hydrophilic surface: 142.937

Pharmacophoric Properties
Hydrogen bond donors: 2	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.