MMsINC Database Search


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MMsINC code: MMs02190404

Type: Neutral
Formula: C₁₃H₁₃N₃O

SMILES:

O=C(Nc1cc(N)ccc1)c1cc(N)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1204 kcal/mol

Physical Properties
Molecular Weight: 227.267 g/mol	logS: -2.79663	SlogP: 2.1033	Reactive groups: 0

Topological Properties
Globularity: 0.0193102	Sterimol/B1: 2.097	Sterimol/B2: 2.49671	Sterimol/B3: 3.16945
Sterimol/B4: 5.72007	Sterimol/L: 14.4185

Surface and Volume Properties
Accessible surface: 452.542	Positive charged surface: 278.105	Negative charged surface: 174.437	Volume: 219.75
Hydrophobic surface: 292.73	Hydrophilic surface: 159.812

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.