MMsINC Database Search


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MMsINC code: MMs00602204

Type: Neutral
Formula: C₁₃H₁₃N₃O

SMILES:

O=C(Nc1ccc(cc1)C)Nc1cccnc1

InChI:

InChI=1/C13H13N3O/c1-10-4-6-11(7-5-10)15-13(17)16-12-3-2-8-14-9-12/h2-9H,1H3,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4472 kcal/mol

Physical Properties
Molecular Weight: 227.267 g/mol	logS: -2.46783	SlogP: 3.03402	Reactive groups: 0

Topological Properties
Globularity: 0.0299697	Sterimol/B1: 2.77019	Sterimol/B2: 2.77521	Sterimol/B3: 2.91453
Sterimol/B4: 4.95821	Sterimol/L: 15.5483

Surface and Volume Properties
Accessible surface: 463.731	Positive charged surface: 309.256	Negative charged surface: 154.475	Volume: 223.25
Hydrophobic surface: 386.942	Hydrophilic surface: 76.789

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.