MMsINC Database Search


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MMsINC code: MMs02666460

Type: Neutral
Formula: C₁₃H₁₃N₃O

SMILES:

O=C(NCCc1ccccc1)c1nccnc1

InChI:

InChI=1/C13H13N3O/c17-13(12-10-14-8-9-15-12)16-7-6-11-4-2-1-3-5-11/h1-5,8-10H,6-7H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8373 kcal/mol

Physical Properties
Molecular Weight: 227.267 g/mol	logS: -0.99702	SlogP: 1.44907	Reactive groups: 0

Topological Properties
Globularity: 0.0584063	Sterimol/B1: 3.617	Sterimol/B2: 3.6208	Sterimol/B3: 3.62504
Sterimol/B4: 4.06602	Sterimol/L: 16.4218

Surface and Volume Properties
Accessible surface: 470.075	Positive charged surface: 325.939	Negative charged surface: 144.136	Volume: 226.125
Hydrophobic surface: 387.117	Hydrophilic surface: 82.958

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.