MMsINC Database Search


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MMsINC code: MMs02090295

Type: Neutral
Formula: C₁₄H₁₇N₃O

SMILES:

O=C(Nc1c2c([nH]c1)cccc2)N1CCCCC1

InChI:

InChI=1/C14H17N3O/c18-14(17-8-4-1-5-9-17)16-13-10-15-12-7-3-2-6-11(12)13/h2-3,6-7,10,15H,1,4-5,8-9H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8861 kcal/mol

Physical Properties
Molecular Weight: 243.31 g/mol	logS: -2.36625	SlogP: 3.1857	Reactive groups: 0

Topological Properties
Globularity: 0.0271927	Sterimol/B1: 2.53184	Sterimol/B2: 3.00324	Sterimol/B3: 3.01588
Sterimol/B4: 6.08938	Sterimol/L: 14.8357

Surface and Volume Properties
Accessible surface: 474.934	Positive charged surface: 319.469	Negative charged surface: 149.37	Volume: 242
Hydrophobic surface: 397.107	Hydrophilic surface: 77.827

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.