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MMsINC code: MMs02889711

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

O=C(Nc1ccccc1)C(N)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H17N3O/c18-15(17(21)20-13-6-2-1-3-7-13)10-12-11-19-16-9-5-4-8-14(12)16/h1-9,11,15,19H,10,18H2,(H,20,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1732 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -3.3976	SlogP: 2.67637	Reactive groups: 0

Topological Properties
Globularity: 0.0264465	Sterimol/B1: 2.72913	Sterimol/B2: 3.13901	Sterimol/B3: 3.93721
Sterimol/B4: 4.80911	Sterimol/L: 17.2243

Surface and Volume Properties
Accessible surface: 523.489	Positive charged surface: 305.969	Negative charged surface: 214.882	Volume: 276.5
Hydrophobic surface: 403.748	Hydrophilic surface: 119.741

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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

MMs02889712
PUBCHEM-ZINC02497690