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MMsINC code: MMs02301571

Type: Neutral
Formula: C₁₅H₁₉N₃O

SMILES:

O=C(N)C1CCN(CC1)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C15H19N3O/c16-15(19)11-5-7-18(8-6-11)10-12-9-17-14-4-2-1-3-13(12)14/h1-4,9,11,17H,5-8,10H2,(H2,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6562 kcal/mol

Physical Properties
Molecular Weight: 257.337 g/mol	logS: -2.13365	SlogP: 2.1316	Reactive groups: 0

Topological Properties
Globularity: 0.106841	Sterimol/B1: 2.35809	Sterimol/B2: 2.40168	Sterimol/B3: 4.22234
Sterimol/B4: 6.64137	Sterimol/L: 13.4863

Surface and Volume Properties
Accessible surface: 487.541	Positive charged surface: 330.889	Negative charged surface: 153.856	Volume: 256.375
Hydrophobic surface: 329.715	Hydrophilic surface: 157.826

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

MMs02301572
NCID-ZINC01665418