MMsINC Database Search


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MMsINC code: MMs02821770

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

O=C(NCCCc1c2c([nH]c1)cccc2)c1ccncc1

InChI:

InChI=1/C17H17N3O/c21-17(13-7-10-18-11-8-13)19-9-3-4-14-12-20-16-6-2-1-5-15(14)16/h1-2,5-8,10-12,20H,3-4,9H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8946 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -2.59391	SlogP: 2.92547	Reactive groups: 0

Topological Properties
Globularity: 0.0725271	Sterimol/B1: 2.25832	Sterimol/B2: 2.25927	Sterimol/B3: 4.94214
Sterimol/B4: 6.05459	Sterimol/L: 17.2749

Surface and Volume Properties
Accessible surface: 549.215	Positive charged surface: 359.715	Negative charged surface: 184.781	Volume: 280.375
Hydrophobic surface: 440.739	Hydrophilic surface: 108.476

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