MMsINC Database Search


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MMsINC code: MMs00757737

Type: Neutral
Formula: C₁₅H₁₅N₃O₂

SMILES:

O(\N=C(/N)\c1ncccc1)C(=O)c1ccc(cc1)CC

InChI:

InChI=1/C15H15N3O2/c1-2-11-6-8-12(9-7-11)15(19)20-18-14(16)13-5-3-4-10-17-13/h3-10H,2H2,1H3,(H2,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3753 kcal/mol

Physical Properties
Molecular Weight: 269.304 g/mol	logS: -3.81215	SlogP: 2.12127	Reactive groups: 0

Topological Properties
Globularity: 0.0124998	Sterimol/B1: 2.03849	Sterimol/B2: 3.45195	Sterimol/B3: 3.61958
Sterimol/B4: 4.57496	Sterimol/L: 18.3392

Surface and Volume Properties
Accessible surface: 526.803	Positive charged surface: 326.624	Negative charged surface: 200.18	Volume: 262.5
Hydrophobic surface: 381.615	Hydrophilic surface: 145.188

Pharmacophoric Properties
Hydrogen bond donors: 1	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.