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MMsINC code: MMs03911779

Type: Ionized
Formula: C₁₄H₁₁N₆O₃-

SMILES:

O=C1NC(=Nc2ncc(nc12)CNc1ccc(cc1)C(=O)[O-])N

InChI:

InChI=1/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3838 kcal/mol

Physical Properties
Molecular Weight: 311.281 g/mol	logS: -2.03369	SlogP: -0.5918	Reactive groups: 0

Topological Properties
Globularity: 0.0441943	Sterimol/B1: 2.54781	Sterimol/B2: 2.59107	Sterimol/B3: 4.08804
Sterimol/B4: 5.01445	Sterimol/L: 18.0365

Surface and Volume Properties
Accessible surface: 525.188	Positive charged surface: 307.859	Negative charged surface: 217.329	Volume: 266.25
Hydrophobic surface: 195.765	Hydrophilic surface: 329.423

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

MMs03911778
SIAL-ZINC00057454