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MMsINC code: MMs02360608

Type: Ionized
Formula: C₁₅H₉N₆O₄-

SMILES:

O=C1N(Cc2nc3N=C(NC(=O)c3nc12)N)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C15H10N6O4/c16-15-19-11-10(12(22)20-15)18-9-8(17-11)5-21(13(9)23)7-3-1-6(2-4-7)14(24)25/h1-4H,5H2,(H,24,25)(H3,16,17,19,20,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1543 kcal/mol

Physical Properties
Molecular Weight: 337.275 g/mol	logS: -2.60865	SlogP: -1.0435	Reactive groups: 0

Topological Properties
Globularity: 0.0023922	Sterimol/B1: 2.3925	Sterimol/B2: 2.39286	Sterimol/B3: 3.40463
Sterimol/B4: 4.85828	Sterimol/L: 18.3659

Surface and Volume Properties
Accessible surface: 524.4	Positive charged surface: 275.528	Negative charged surface: 248.872	Volume: 275.75
Hydrophobic surface: 165.498	Hydrophilic surface: 358.902

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02360607
NCID-ZINC01745457