MMsINC Database Search


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MMsINC code: MMs00270933

Type: Ionized
Formula: C₁₄H₁₂N₃O₃-

SMILES:

o1c2c(ncnc2NCCCC(=O)[O-])c2c1cccc2

InChI:

InChI=1/C14H13N3O3/c18-11(19)6-3-7-15-14-13-12(16-8-17-14)9-4-1-2-5-10(9)20-13/h1-2,4-5,8H,3,6-7H2,(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)=24.5764 kcal/mol

Physical Properties
Molecular Weight: 270.268 g/mol	logS: -3.99625	SlogP: 1.318	Reactive groups: 0

Topological Properties
Globularity: 0.00913254	Sterimol/B1: 2.3656	Sterimol/B2: 2.37947	Sterimol/B3: 4.08001
Sterimol/B4: 5.89739	Sterimol/L: 17.3304

Surface and Volume Properties
Accessible surface: 503.314	Positive charged surface: 311.734	Negative charged surface: 185.988	Volume: 246.875
Hydrophobic surface: 305.047	Hydrophilic surface: 198.267

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00270932
ASINEX-ZINC02407023