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MMsINC code: MMs03524130

Type: Ionized
Formula: C₁₄H₁₄N₃O₄-

SMILES:

O=C1N(C=Nc2c1cccc2)CCC(=O)NC(C(=O)[O-])C

InChI:

InChI=1/C14H15N3O4/c1-9(14(20)21)16-12(18)6-7-17-8-15-11-5-3-2-4-10(11)13(17)19/h2-5,8-9H,6-7H2,1H3,(H,16,18)(H,20,21)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9034 kcal/mol

Physical Properties
Molecular Weight: 288.283 g/mol	logS: -2.61973	SlogP: -0.5531	Reactive groups: 0

Topological Properties
Globularity: 0.0526431	Sterimol/B1: 2.88227	Sterimol/B2: 3.4145	Sterimol/B3: 3.96989
Sterimol/B4: 4.91256	Sterimol/L: 16.9136

Surface and Volume Properties
Accessible surface: 519.633	Positive charged surface: 300.426	Negative charged surface: 219.206	Volume: 261.125
Hydrophobic surface: 308.07	Hydrophilic surface: 211.563

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs03524129
PUBCHEM-ZINC06071294