MMsINC Database Search


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MMsINC code: MMs02987506

Type: Neutral
Formula: C₁₅H₁₅N₃O₂

SMILES:

O=C(Nc1ncccc1)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C15H15N3O2/c1-11(12-7-3-2-4-8-12)17-14(19)15(20)18-13-9-5-6-10-16-13/h2-11H,1H3,(H,17,19)(H,16,18,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0602 kcal/mol

Physical Properties
Molecular Weight: 269.304 g/mol	logS: -2.90777	SlogP: 1.993	Reactive groups: 0

Topological Properties
Globularity: 0.0459625	Sterimol/B1: 2.19782	Sterimol/B2: 2.32451	Sterimol/B3: 4.85472
Sterimol/B4: 6.29541	Sterimol/L: 16.3022

Surface and Volume Properties
Accessible surface: 524.579	Positive charged surface: 316.255	Negative charged surface: 208.324	Volume: 261
Hydrophobic surface: 399.76	Hydrophilic surface: 124.819

Pharmacophoric Properties
Hydrogen bond donors: 2	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.