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PUBCHEM-ZINC05769176

MMsINC code: MMs03381140

Type: Neutral
Formula: C₁₈H₁₅N₃O₄

SMILES:

OC(=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)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2732 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 337.335 g/mol	logS: -4.03675	SlogP: 2.43577	Reactive groups: 0

Topological Properties
Globularity: 0.287755	Sterimol/B1: 2.42898	Sterimol/B2: 3.9679	Sterimol/B3: 5.66229
Sterimol/B4: 8.85213	Sterimol/L: 13.156

Surface and Volume Properties
Accessible surface: 536.166	Positive charged surface: 306.47	Negative charged surface: 225.389	Volume: 303
Hydrophobic surface: 340.072	Hydrophilic surface: 196.094

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	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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Ions/Tautomers related molecules

MMs03381141
PUBCHEM-ZINC05769176