MMsINC Database Search


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MMsINC code: MMs02681053

Type: Neutral
Formula: C₁₅H₁₃N₃O₂

SMILES:

o1c(nnc1-c1cccnc1)-c1ccc(OCC)cc1

InChI:

InChI=1/C15H13N3O2/c1-2-19-13-7-5-11(6-8-13)14-17-18-15(20-14)12-4-3-9-16-10-12/h3-10H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2762 kcal/mol

Physical Properties
Molecular Weight: 267.288 g/mol	logS: -5.15702	SlogP: 3.1973	Reactive groups: 0

Topological Properties
Globularity: 0.00444198	Sterimol/B1: 2.37565	Sterimol/B2: 2.37679	Sterimol/B3: 3.15589
Sterimol/B4: 5.29599	Sterimol/L: 17.8341

Surface and Volume Properties
Accessible surface: 511.169	Positive charged surface: 325.298	Negative charged surface: 185.871	Volume: 254.375
Hydrophobic surface: 404.664	Hydrophilic surface: 106.505

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.