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MMsINC code: MMs02420635

Type: Neutral
Formula: C₁₅H₁₂N₆O₄

SMILES:

O=C1NC(=Nc2ncc(nc12)CN(C=O)c1ccc(cc1)C(O)=O)N

InChI:

InChI=1/C15H12N6O4/c16-15-19-12-11(13(23)20-15)18-9(5-17-12)6-21(7-22)10-3-1-8(2-4-10)14(24)25/h1-5,7H,6H2,(H,24,25)(H3,16,17,19,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2047 kcal/mol

Physical Properties
Molecular Weight: 340.299 g/mol	logS: -1.96916	SlogP: 0.2938	Reactive groups: 0

Topological Properties
Globularity: 0.0813495	Sterimol/B1: 2.27757	Sterimol/B2: 4.69526	Sterimol/B3: 5.32586
Sterimol/B4: 6.02925	Sterimol/L: 15.0794

Surface and Volume Properties
Accessible surface: 533.08	Positive charged surface: 339.086	Negative charged surface: 193.994	Volume: 286.125
Hydrophobic surface: 177.064	Hydrophilic surface: 356.016

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs02420636
NCID-ZINC04963985