MMsINC Database Search


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MMsINC code: MMs00717331

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O=C(Nc1c(cccc1C)C)C(=O)NCc1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4428 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -2.74316	SlogP: 2.21974	Reactive groups: 0

Topological Properties
Globularity: 0.0673473	Sterimol/B1: 2.09206	Sterimol/B2: 3.22509	Sterimol/B3: 4.08169
Sterimol/B4: 7.2058	Sterimol/L: 16.447

Surface and Volume Properties
Accessible surface: 541.511	Positive charged surface: 337.142	Negative charged surface: 204.369	Volume: 280.375
Hydrophobic surface: 443.45	Hydrophilic surface: 98.061

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.