MMsINC Database Search


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MMsINC code: MMs01746348

Type: Neutral
Formula: C₁₅H₁₅N₃O₂

SMILES:

O1CCCC1CN1C=Nc2c([nH]c3c2cccc3)C1=O

InChI:

InChI=1/C15H15N3O2/c19-15-14-13(11-5-1-2-6-12(11)17-14)16-9-18(15)8-10-4-3-7-20-10/h1-2,5-6,9-10,17H,3-4,7-8H2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0208 kcal/mol

Physical Properties
Molecular Weight: 269.304 g/mol	logS: -3.11958	SlogP: 2.4625	Reactive groups: 0

Topological Properties
Globularity: 0.055942	Sterimol/B1: 2.72988	Sterimol/B2: 3.58039	Sterimol/B3: 3.63609
Sterimol/B4: 5.34605	Sterimol/L: 15.7761

Surface and Volume Properties
Accessible surface: 497.527	Positive charged surface: 334.59	Negative charged surface: 157.094	Volume: 254.5
Hydrophobic surface: 394.477	Hydrophilic surface: 103.05

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.