MMsINC Database Search


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MMsINC code: MMs02354964

Type: Neutral
Formula: C₁₃H₁₃N₃O

SMILES:

O=C(Nc1cc(N)ccc1)Nc1ccccc1

InChI:

InChI=1/C13H13N3O/c14-10-5-4-8-12(9-10)16-13(17)15-11-6-2-1-3-7-11/h1-9H,14H2,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6656 kcal/mol

Physical Properties
Molecular Weight: 227.267 g/mol	logS: -2.97293	SlogP: 2.9128	Reactive groups: 0

Topological Properties
Globularity: 0.0170694	Sterimol/B1: 2.28471	Sterimol/B2: 2.84023	Sterimol/B3: 3.37267
Sterimol/B4: 5.23965	Sterimol/L: 14.3731

Surface and Volume Properties
Accessible surface: 459.726	Positive charged surface: 279.533	Negative charged surface: 180.194	Volume: 222.75
Hydrophobic surface: 334.934	Hydrophilic surface: 124.792

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