MMsINC Database Search


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MMsINC code: MMs02082723

Type: Neutral
Formula: C₁₅H₁₄N₄O₃

SMILES:

O=C(N)c1ccc(NC(=O)C(=O)NCc2ccncc2)cc1

InChI:

InChI=1/C15H14N4O3/c16-13(20)11-1-3-12(4-2-11)19-15(22)14(21)18-9-10-5-7-17-8-6-10/h1-8H,9H2,(H2,16,20)(H,18,21)(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6605 kcal/mol

Physical Properties
Molecular Weight: 298.302 g/mol	logS: -2.52142	SlogP: 0.7018	Reactive groups: 0

Topological Properties
Globularity: 0.0368704	Sterimol/B1: 2.84322	Sterimol/B2: 3.06624	Sterimol/B3: 4.42886
Sterimol/B4: 5.39721	Sterimol/L: 18.0975

Surface and Volume Properties
Accessible surface: 550.482	Positive charged surface: 353.229	Negative charged surface: 197.253	Volume: 271.625
Hydrophobic surface: 327.93	Hydrophilic surface: 222.552

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.