MMsINC Database Search


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MMsINC code: MMs01100355

Type: Neutral
Formula: C₁₄H₁₄N₄O₂

SMILES:

O=C(Nc1ncccc1C)C(=O)Nc1ncccc1C

InChI:

InChI=1/C14H14N4O2/c1-9-5-3-7-15-11(9)17-13(19)14(20)18-12-10(2)6-4-8-16-12/h3-8H,1-2H3,(H,15,17,19)(H,16,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9759 kcal/mol

Physical Properties
Molecular Weight: 270.292 g/mol	logS: -2.01058	SlogP: 1.67064	Reactive groups: 0

Topological Properties
Globularity: 0.00547439	Sterimol/B1: 2.51194	Sterimol/B2: 2.51431	Sterimol/B3: 2.52251
Sterimol/B4: 6.78962	Sterimol/L: 15.8409

Surface and Volume Properties
Accessible surface: 511.306	Positive charged surface: 333.67	Negative charged surface: 177.636	Volume: 254.75
Hydrophobic surface: 404.718	Hydrophilic surface: 106.588

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.