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PUBCHEM-ZINC05769152

MMsINC code: MMs03381129

Type: Ionized
Formula: C₁₈H₁₃N₃O₄-2

SMILES:

O=C([O-])c1c2c(ncnc2NC(Cc2ccccc2)C(=O)[O-])ccc1

InChI:

InChI=1/C18H15N3O4/c22-17(23)12-7-4-8-13-15(12)16(20-10-19-13)21-14(18(24)25)9-11-5-2-1-3-6-11/h1-8,10,14H,9H2,(H,22,23)(H,24,25)(H,19,20,21)/p-2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4072 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 335.319 g/mol	logS: -4.55765	SlogP: -0.23363	Reactive groups: 0

Topological Properties
Globularity: 0.219027	Sterimol/B1: 2.6344	Sterimol/B2: 2.80863	Sterimol/B3: 5.6101
Sterimol/B4: 8.34864	Sterimol/L: 12.7003

Surface and Volume Properties
Accessible surface: 528.055	Positive charged surface: 263.274	Negative charged surface: 260.172	Volume: 298.875
Hydrophobic surface: 335.285	Hydrophilic surface: 192.77

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 4	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:

MMs03381128
PUBCHEM-ZINC05769152