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MMsINC code: MMs00467974

Type: Ionized
Formula: C₁₆H₁₄N₃O₃-

SMILES:

O=C(NC(C(=O)[O-])C)c1nc(c2[nH]c3c(c2c1)cccc3)C

InChI:

InChI=1/C16H15N3O3/c1-8-14-11(10-5-3-4-6-12(10)19-14)7-13(17-8)15(20)18-9(2)16(21)22/h3-7,9,19H,1-2H3,(H,18,20)(H,21,22)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1079 kcal/mol

Physical Properties
Molecular Weight: 296.306 g/mol	logS: -3.45926	SlogP: 0.89272	Reactive groups: 0

Topological Properties
Globularity: 0.0219993	Sterimol/B1: 1.969	Sterimol/B2: 2.90483	Sterimol/B3: 3.14921
Sterimol/B4: 7.67106	Sterimol/L: 16.897

Surface and Volume Properties
Accessible surface: 526.838	Positive charged surface: 279.864	Negative charged surface: 235.592	Volume: 274.125
Hydrophobic surface: 362.944	Hydrophilic surface: 163.894

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs00467973
AURORAFEINCHEMIE-ZINC04085053