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MMsINC code: MMs02839175

Type: Ionized
Formula: C₁₅H₁₆N₃O₃-

SMILES:

O=C(NC(CCCC)C(=O)[O-])c1nc2c(nc1)cccc2

InChI:

InChI=1/C15H17N3O3/c1-2-3-6-12(15(20)21)18-14(19)13-9-16-10-7-4-5-8-11(10)17-13/h4-5,7-9,12H,2-3,6H2,1H3,(H,18,19)(H,20,21)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7602 kcal/mol

Physical Properties
Molecular Weight: 286.311 g/mol	logS: -2.79884	SlogP: 0.6683	Reactive groups: 0

Topological Properties
Globularity: 0.0898388	Sterimol/B1: 2.11055	Sterimol/B2: 2.69872	Sterimol/B3: 4.66044
Sterimol/B4: 7.97046	Sterimol/L: 15.2828

Surface and Volume Properties
Accessible surface: 537.142	Positive charged surface: 325.921	Negative charged surface: 211.221	Volume: 270.25
Hydrophobic surface: 356.916	Hydrophilic surface: 180.226

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

search links for this molecule:

Parent related molecule:

MMs02839174
PUBCHEM-ZINC01995994