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MMsINC code: MMs02420490

Type: Ionized
Formula: C₁₅H₁₀N₅O₃-

SMILES:

O=C1NC(=Nc2ncc(nc12)\C=C/c1ccc(cc1)C(=O)[O-])N

InChI:

InChI=1/C15H11N5O3/c16-15-19-12-11(13(21)20-15)18-10(7-17-12)6-3-8-1-4-9(5-2-8)14(22)23/h1-7H,(H,22,23)(H3,16,17,19,20,21)/p-1/b6-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1484 kcal/mol

Physical Properties
Molecular Weight: 308.277 g/mol	logS: -2.71661	SlogP: -0.2999	Reactive groups: 0

Topological Properties
Globularity: 0.131036	Sterimol/B1: 2.81779	Sterimol/B2: 4.86081	Sterimol/B3: 5.30275
Sterimol/B4: 5.79967	Sterimol/L: 13.0274

Surface and Volume Properties
Accessible surface: 508.868	Positive charged surface: 295.665	Negative charged surface: 213.203	Volume: 267.375
Hydrophobic surface: 216.168	Hydrophilic surface: 292.7

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02420489
NCID-ZINC04963847