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MMsINC code: MMs01792570

Type: Neutral
Formula: C₁₈H₁₅N₃O₄

SMILES:

O=C1N(C=Nc2c1cccc2)C(C(=O)NCC(O)=O)c1ccccc1

InChI:

InChI=1/C18H15N3O4/c22-15(23)10-19-17(24)16(12-6-2-1-3-7-12)21-11-20-14-9-5-4-8-13(14)18(21)25/h1-9,11,16H,10H2,(H,19,24)(H,22,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8489 kcal/mol

Physical Properties
Molecular Weight: 337.335 g/mol	logS: -3.91805	SlogP: 1.8398	Reactive groups: 0

Topological Properties
Globularity: 0.136526	Sterimol/B1: 2.45596	Sterimol/B2: 3.50641	Sterimol/B3: 4.4702
Sterimol/B4: 8.51678	Sterimol/L: 16.334

Surface and Volume Properties
Accessible surface: 562.413	Positive charged surface: 317.186	Negative charged surface: 245.227	Volume: 304.125
Hydrophobic surface: 371.812	Hydrophilic surface: 190.601

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01792571
IBS-ZINC02130136