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MMsINC code: MMs03894222

Type: Neutral
Formula: C₁₈H₁₅N₃O₄

SMILES:

O=C1NC(=NC(=O)C1Cc1ccccc1)Nc1ccc(cc1)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.563 kcal/mol

Physical Properties
Molecular Weight: 337.335 g/mol	logS: -4.00167	SlogP: 1.66797	Reactive groups: 0

Topological Properties
Globularity: 0.0481168	Sterimol/B1: 2.44921	Sterimol/B2: 3.0068	Sterimol/B3: 3.13664
Sterimol/B4: 8.12667	Sterimol/L: 16.3337

Surface and Volume Properties
Accessible surface: 570.454	Positive charged surface: 325.091	Negative charged surface: 245.363	Volume: 300.125
Hydrophobic surface: 348.943	Hydrophilic surface: 221.511

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs03894223
PUBCHEM-ZINC06896653