MMsINC Database Search


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MMsINC code: MMs00060087

Type: Neutral
Formula: C₁₅H₁₅N₃O₂

SMILES:

O=C(NCc1cccnc1)c1ccc(NC(=O)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4186 kcal/mol

Physical Properties
Molecular Weight: 269.304 g/mol	logS: -2.25022	SlogP: 2.2364	Reactive groups: 0

Topological Properties
Globularity: 0.0376125	Sterimol/B1: 2.55273	Sterimol/B2: 3.49207	Sterimol/B3: 3.69481
Sterimol/B4: 6.47858	Sterimol/L: 16.4308

Surface and Volume Properties
Accessible surface: 525.319	Positive charged surface: 338.063	Negative charged surface: 187.256	Volume: 260.5
Hydrophobic surface: 408.218	Hydrophilic surface: 117.101

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.