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MMsINC code: MMs00447613

Type: Ionized
Formula: C₁₈H₁₆N₃O₃-

SMILES:

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

InChI:

InChI=1/C18H17N3O3/c22-17(23)16(21-18(24)20-13-6-2-1-3-7-13)10-12-11-19-15-9-5-4-8-14(12)15/h1-9,11,16,19H,10H2,(H,22,23)(H2,20,21,24)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0763 kcal/mol

Physical Properties
Molecular Weight: 322.344 g/mol	logS: -3.80375	SlogP: 1.65057	Reactive groups: 0

Topological Properties
Globularity: 0.201139	Sterimol/B1: 3.11921	Sterimol/B2: 5.16849	Sterimol/B3: 5.28723
Sterimol/B4: 6.15138	Sterimol/L: 13.8212

Surface and Volume Properties
Accessible surface: 539.168	Positive charged surface: 304.955	Negative charged surface: 231.426	Volume: 305.375
Hydrophobic surface: 374.619	Hydrophilic surface: 164.549

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs00447612
AURORAFEINCHEMIE-ZINC00549117