MMsINC Database Search


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MMsINC code: MMs02659985

Type: Neutral
Formula: C₁₃H₁₃N₃O₃

SMILES:

O(C)c1cccc(OC)c1C(=O)Nc1ncccn1

InChI:

InChI=1/C13H13N3O3/c1-18-9-5-3-6-10(19-2)11(9)12(17)16-13-14-7-4-8-15-13/h3-8H,1-2H3,(H,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5362 kcal/mol

Physical Properties
Molecular Weight: 259.265 g/mol	logS: -2.96023	SlogP: 1.7461	Reactive groups: 0

Topological Properties
Globularity: 0.0734814	Sterimol/B1: 2.35279	Sterimol/B2: 3.56076	Sterimol/B3: 3.6263
Sterimol/B4: 9.52369	Sterimol/L: 14.1583

Surface and Volume Properties
Accessible surface: 496.845	Positive charged surface: 382.233	Negative charged surface: 114.613	Volume: 241.875
Hydrophobic surface: 414.117	Hydrophilic surface: 82.728

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.