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MMsINC code: MMs01730861

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

O=C(NCCc1[nH]c2c(n1)cccc2)\C=C\c1ccccc1

InChI:

InChI=1/C18H17N3O/c22-18(11-10-14-6-2-1-3-7-14)19-13-12-17-20-15-8-4-5-9-16(15)21-17/h1-11H,12-13H2,(H,19,22)(H,20,21)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8043 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -4.11772	SlogP: 2.93497	Reactive groups: 0

Topological Properties
Globularity: 0.0151893	Sterimol/B1: 2.88688	Sterimol/B2: 3.06533	Sterimol/B3: 3.36594
Sterimol/B4: 4.18183	Sterimol/L: 20.5672

Surface and Volume Properties
Accessible surface: 581.474	Positive charged surface: 338.119	Negative charged surface: 243.355	Volume: 291.25
Hydrophobic surface: 486.176	Hydrophilic surface: 95.298

Pharmacophoric Properties
Hydrogen bond donors: 3	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.