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MMsINC code: MMs02409465

Type: Ionized
Formula: C₁₅H₁₃N₆O₃-

SMILES:

O=C1NC(=Nc2ncc(nc12)CCNc1ccc(cc1)C(=O)[O-])N

InChI:

InChI=1/C15H14N6O3/c16-15-20-12-11(13(22)21-15)19-10(7-18-12)5-6-17-9-3-1-8(2-4-9)14(23)24/h1-4,7,17H,5-6H2,(H,23,24)(H3,16,18,20,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.236 kcal/mol

Physical Properties
Molecular Weight: 325.308 g/mol	logS: -2.09516	SlogP: -0.81573	Reactive groups: 0

Topological Properties
Globularity: 0.00411712	Sterimol/B1: 2.36864	Sterimol/B2: 2.37946	Sterimol/B3: 4.58851
Sterimol/B4: 5.29019	Sterimol/L: 19.1031

Surface and Volume Properties
Accessible surface: 559.261	Positive charged surface: 340.9	Negative charged surface: 218.362	Volume: 285.625
Hydrophobic surface: 243.477	Hydrophilic surface: 315.784

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:

MMs02409464
NCID-ZINC04821769