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MMsINC code: MMs01192649

Type: Ionized
Formula: C₁₆H₁₈N₃O₃-

SMILES:

O=C(NCc1nc2cc(ccc2n1C(C)C)C(=O)[O-])C1CC1

InChI:

InChI=1/C16H19N3O3/c1-9(2)19-13-6-5-11(16(21)22)7-12(13)18-14(19)8-17-15(20)10-3-4-10/h5-7,9-10H,3-4,8H2,1-2H3,(H,17,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7537 kcal/mol

Physical Properties
Molecular Weight: 300.338 g/mol	logS: -2.86967	SlogP: 1.3688	Reactive groups: 0

Topological Properties
Globularity: 0.101896	Sterimol/B1: 2.4248	Sterimol/B2: 2.84386	Sterimol/B3: 4.49315
Sterimol/B4: 8.07505	Sterimol/L: 16.4418

Surface and Volume Properties
Accessible surface: 542.41	Positive charged surface: 307.179	Negative charged surface: 235.231	Volume: 290.5
Hydrophobic surface: 307.584	Hydrophilic surface: 234.826

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

MMs01192648
COMGENEX-ZINC06721990