MMsINC Database Search


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MMsINC code: MMs00304845

Type: Neutral
Formula: C₁₄H₁₄N₄O₂

SMILES:

O=C(NCc1cccnc1)C(=O)NCc1ncccc1

InChI:

InChI=1/C14H14N4O2/c19-13(17-9-11-4-3-6-15-8-11)14(20)18-10-12-5-1-2-7-16-12/h1-8H,9-10H2,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1099 kcal/mol

Physical Properties
Molecular Weight: 270.292 g/mol	logS: -1.10812	SlogP: 0.942	Reactive groups: 0

Topological Properties
Globularity: 0.0397064	Sterimol/B1: 2.64982	Sterimol/B2: 2.90886	Sterimol/B3: 4.08608
Sterimol/B4: 4.79226	Sterimol/L: 18.2708

Surface and Volume Properties
Accessible surface: 529.785	Positive charged surface: 361.517	Negative charged surface: 168.269	Volume: 253.75
Hydrophobic surface: 385.579	Hydrophilic surface: 144.206

Pharmacophoric Properties
Hydrogen bond donors: 2	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.