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MMsINC code: MMs00457743

Type: Neutral
Formula: C₁₇H₁₄N₄O₃

SMILES:

Oc1n(nc(C)c1N=Nc1ccc(cc1)C(O)=O)-c1ccccc1

InChI:

InChI=1/C17H14N4O3/c1-11-15(16(22)21(20-11)14-5-3-2-4-6-14)19-18-13-9-7-12(8-10-13)17(23)24/h2-10,22H,1H3,(H,23,24)/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.658 kcal/mol

Physical Properties
Molecular Weight: 322.324 g/mol	logS: -3.66369	SlogP: 3.99992	Reactive groups: 0

Topological Properties
Globularity: 0.0125276	Sterimol/B1: 2.20196	Sterimol/B2: 2.53083	Sterimol/B3: 2.99738
Sterimol/B4: 8.10418	Sterimol/L: 18.7346

Surface and Volume Properties
Accessible surface: 575.935	Positive charged surface: 316.823	Negative charged surface: 259.111	Volume: 295.375
Hydrophobic surface: 435.54	Hydrophilic surface: 140.395

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs00457744
AURORAFEINCHEMIE-ZINC03898894