MMsINC Database Search


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MMsINC code: MMs01048224

Type: Neutral
Formula: C₁₆H₁₅N₅O₃

SMILES:

o1nc(c2c1cccc2)CNC(=O)Nc1ccc(nc1)NC(=O)C

InChI:

InChI=1/C16H15N5O3/c1-10(22)19-15-7-6-11(8-17-15)20-16(23)18-9-13-12-4-2-3-5-14(12)24-21-13/h2-8H,9H2,1H3,(H,17,19,22)(H2,18,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3852 kcal/mol

Physical Properties
Molecular Weight: 325.328 g/mol	logS: -3.10461	SlogP: 2.7693	Reactive groups: 0

Topological Properties
Globularity: 0.0313882	Sterimol/B1: 2.93347	Sterimol/B2: 3.85701	Sterimol/B3: 3.98174
Sterimol/B4: 4.17898	Sterimol/L: 19.9949

Surface and Volume Properties
Accessible surface: 582.972	Positive charged surface: 355.133	Negative charged surface: 223.525	Volume: 295.25
Hydrophobic surface: 418.623	Hydrophilic surface: 164.349

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.