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PUBCHEM-ZINC05769178

MMsINC code: MMs03381143

Type: Ionized
Formula: C₁₈H₁₃N₃O₄-2

SMILES:

O=C([O-])c1cc2ncnc(NC(Cc3ccccc3)C(=O)[O-])c2cc1

InChI:

InChI=1/C18H15N3O4/c22-17(23)12-6-7-13-14(9-12)19-10-20-16(13)21-15(18(24)25)8-11-4-2-1-3-5-11/h1-7,9-10,15H,8H2,(H,22,23)(H,24,25)(H,19,20,21)/p-2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9731 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: 0.148872	Sterimol/B1: 2.56961	Sterimol/B2: 2.91697	Sterimol/B3: 5.01793
Sterimol/B4: 9.03242	Sterimol/L: 13.8997

Surface and Volume Properties
Accessible surface: 534.845	Positive charged surface: 265.245	Negative charged surface: 266.717	Volume: 301.125
Hydrophobic surface: 309.509	Hydrophilic surface: 225.336

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:

MMs03381142
PUBCHEM-ZINC05769178