MMsINC Database Search


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MMsINC code: MMs03112525

Type: Neutral
Formula: C₁₅H₁₅N₃O₂

SMILES:

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

InChI:

InChI=1/C15H15N3O2/c1-11-2-4-13(5-3-11)18-15(20)14(19)17-10-12-6-8-16-9-7-12/h2-9H,10H2,1H3,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2869 kcal/mol

Physical Properties
Molecular Weight: 269.304 g/mol	logS: -2.74322	SlogP: 1.91132	Reactive groups: 0

Topological Properties
Globularity: 0.0413517	Sterimol/B1: 2.63122	Sterimol/B2: 3.6587	Sterimol/B3: 3.80903
Sterimol/B4: 5.2844	Sterimol/L: 17.1691

Surface and Volume Properties
Accessible surface: 534.743	Positive charged surface: 351.342	Negative charged surface: 183.4	Volume: 262.625
Hydrophobic surface: 414.329	Hydrophilic surface: 120.414

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.