MMsINC Database Search


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MMsINC code: MMs01335200

Type: Neutral
Formula: C₁₃H₁₀N₄O₂

SMILES:

O(CC(=O)Nc1ncccn1)c1ccc(cc1)C#N

InChI:

InChI=1/C13H10N4O2/c14-8-10-2-4-11(5-3-10)19-9-12(18)17-13-15-6-1-7-16-13/h1-7H,9H2,(H,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7217 kcal/mol

Physical Properties
Molecular Weight: 254.249 g/mol	logS: -3.28722	SlogP: 1.36578	Reactive groups: 0

Topological Properties
Globularity: 0.00295958	Sterimol/B1: 2.37199	Sterimol/B2: 2.37811	Sterimol/B3: 3.58816
Sterimol/B4: 4.04893	Sterimol/L: 18.2067

Surface and Volume Properties
Accessible surface: 490.475	Positive charged surface: 310.956	Negative charged surface: 179.52	Volume: 235.375
Hydrophobic surface: 319.423	Hydrophilic surface: 171.052

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.