MMsINC Database Search


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MMsINC code: MMs00480346

Type: Neutral
Formula: C₁₅H₁₅N₃O₂

SMILES:

OC(=O)c1cccnc1N1CCCC1c1ncccc1

InChI:

InChI=1/C15H15N3O2/c19-15(20)11-5-3-9-17-14(11)18-10-4-7-13(18)12-6-1-2-8-16-12/h1-3,5-6,8-9,13H,4,7,10H2,(H,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.196 kcal/mol

Physical Properties
Molecular Weight: 269.304 g/mol	logS: -1.54987	SlogP: 2.6118	Reactive groups: 0

Topological Properties
Globularity: 0.346564	Sterimol/B1: 2.77424	Sterimol/B2: 3.76002	Sterimol/B3: 5.29474
Sterimol/B4: 6.33752	Sterimol/L: 11.5986

Surface and Volume Properties
Accessible surface: 478.18	Positive charged surface: 342.564	Negative charged surface: 135.616	Volume: 258
Hydrophobic surface: 398.352	Hydrophilic surface: 79.828

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.