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MMsINC code: MMs02029115

Type: Ionized
Formula: C₁₈H₁₆N₃O₃-

SMILES:

O=C(NCCc1nc2n(c1)C=CC=C2C)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C18H17N3O3/c1-12-5-4-10-21-11-13(20-16(12)21)8-9-19-17(22)14-6-2-3-7-15(14)18(23)24/h2-7,10-11H,8-9H2,1H3,(H,19,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.853 kcal/mol

Physical Properties
Molecular Weight: 322.344 g/mol	logS: -2.99094	SlogP: 1.10667	Reactive groups: 0

Topological Properties
Globularity: 0.0154608	Sterimol/B1: 1.99309	Sterimol/B2: 2.67677	Sterimol/B3: 3.27888
Sterimol/B4: 7.13172	Sterimol/L: 18.085

Surface and Volume Properties
Accessible surface: 581.194	Positive charged surface: 326.121	Negative charged surface: 255.073	Volume: 305
Hydrophobic surface: 452.764	Hydrophilic surface: 128.43

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:

MMs02029114
IFLAB-ZINC04248469