MMsINC Database Search


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MMsINC code: MMs01902688

Type: Neutral
Formula: C₁₅H₁₃N₃O₂

SMILES:

o1c2c(nc1N\N=C\c1cc(OC)ccc1)cccc2

InChI:

InChI=1/C15H13N3O2/c1-19-12-6-4-5-11(9-12)10-16-18-15-17-13-7-2-3-8-14(13)20-15/h2-10H,1H3,(H,17,18)/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5326 kcal/mol

Physical Properties
Molecular Weight: 267.288 g/mol	logS: -4.28904	SlogP: 3.2824	Reactive groups: 0

Topological Properties
Globularity: 0.00207364	Sterimol/B1: 2.37427	Sterimol/B2: 2.37612	Sterimol/B3: 3.95428
Sterimol/B4: 4.19819	Sterimol/L: 18.8345

Surface and Volume Properties
Accessible surface: 525.878	Positive charged surface: 342.55	Negative charged surface: 183.327	Volume: 255.625
Hydrophobic surface: 412.388	Hydrophilic surface: 113.49

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.