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MMsINC code: MMs00472722

Type: Ionized
Formula: C₁₄H₁₂N₃O₃-

SMILES:

o1c2c(ncnc2NC(CC)C(=O)[O-])c2c1cccc2

InChI:

InChI=1/C14H13N3O3/c1-2-9(14(18)19)17-13-12-11(15-7-16-13)8-5-3-4-6-10(8)20-12/h3-7,9H,2H2,1H3,(H,18,19)(H,15,16,17)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6192 kcal/mol

Physical Properties
Molecular Weight: 270.268 g/mol	logS: -4.44154	SlogP: 1.3164	Reactive groups: 0

Topological Properties
Globularity: 0.0633576	Sterimol/B1: 2.36495	Sterimol/B2: 3.94956	Sterimol/B3: 4.74563
Sterimol/B4: 5.83904	Sterimol/L: 14.2227

Surface and Volume Properties
Accessible surface: 486.904	Positive charged surface: 290.265	Negative charged surface: 190.896	Volume: 245.375
Hydrophobic surface: 305.017	Hydrophilic surface: 181.887

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00472721
AURORAFEINCHEMIE-ZINC05194577