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MMsINC code: MMs02290701

Type: Ionized
Formula: C₁₄H₁₂N₃O₃-

SMILES:

O1Cc2c(nc(nc2)NCCC(=O)[O-])-c2c1cccc2

InChI:

InChI=1/C14H13N3O3/c18-12(19)5-6-15-14-16-7-9-8-20-11-4-2-1-3-10(11)13(9)17-14/h1-4,7H,5-6,8H2,(H,18,19)(H,15,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.14876 kcal/mol

Physical Properties
Molecular Weight: 270.268 g/mol	logS: -3.39211	SlogP: 0.8543	Reactive groups: 0

Topological Properties
Globularity: 0.01204	Sterimol/B1: 2.52869	Sterimol/B2: 2.55332	Sterimol/B3: 2.56288
Sterimol/B4: 7.29246	Sterimol/L: 16.1582

Surface and Volume Properties
Accessible surface: 494.037	Positive charged surface: 314.603	Negative charged surface: 174.264	Volume: 243.25
Hydrophobic surface: 318.446	Hydrophilic surface: 175.591

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

MMs02290700
NCID-ZINC01651211