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MMsINC code: MMs02796083

Type: Ionized
Formula: C₁₅H₁₆N₃O₃-

SMILES:

O1C(CN(CC1C)c1ncnc2c1ccc(c2)C(=O)[O-])C

InChI:

InChI=1/C15H17N3O3/c1-9-6-18(7-10(2)21-9)14-12-4-3-11(15(19)20)5-13(12)16-8-17-14/h3-5,8-10H,6-7H2,1-2H3,(H,19,20)/p-1/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3832 kcal/mol

Physical Properties
Molecular Weight: 286.311 g/mol	logS: -3.54884	SlogP: 0.6069	Reactive groups: 0

Topological Properties
Globularity: 0.090675	Sterimol/B1: 2.33487	Sterimol/B2: 5.01208	Sterimol/B3: 5.11765
Sterimol/B4: 5.38584	Sterimol/L: 14.7301

Surface and Volume Properties
Accessible surface: 498.101	Positive charged surface: 313.865	Negative charged surface: 179.961	Volume: 265
Hydrophobic surface: 286.716	Hydrophilic surface: 211.385

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs02796082
PUBCHEM-ZINC01293202