MMsINC Database Search


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MMsINC code: MMs02669403

Type: Neutral
Formula: C₁₃H₁₃N₃O₂

SMILES:

o1nc2c(CCCC2)c1C(=O)Nc1ncccc1

InChI:

InChI=1/C13H13N3O2/c17-13(15-11-7-3-4-8-14-11)12-9-5-1-2-6-10(9)16-18-12/h3-4,7-8H,1-2,5-6H2,(H,14,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5804 kcal/mol

Physical Properties
Molecular Weight: 243.266 g/mol	logS: -2.29607	SlogP: 2.20064	Reactive groups: 0

Topological Properties
Globularity: 0.0181751	Sterimol/B1: 2.91518	Sterimol/B2: 3.01044	Sterimol/B3: 3.77962
Sterimol/B4: 4.6772	Sterimol/L: 14.9965

Surface and Volume Properties
Accessible surface: 453.15	Positive charged surface: 316.675	Negative charged surface: 136.475	Volume: 227.375
Hydrophobic surface: 372.19	Hydrophilic surface: 80.96

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.