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MMsINC code: MMs00472962

Type: Ionized
Formula: C₁₇H₁₈N₃O₃-

SMILES:

o1c2c(nc(nc2NC(CC(C)C)C(=O)[O-])C)c2c1cccc2

InChI:

InChI=1/C17H19N3O3/c1-9(2)8-12(17(21)22)20-16-15-14(18-10(3)19-16)11-6-4-5-7-13(11)23-15/h4-7,9,12H,8H2,1-3H3,(H,21,22)(H,18,19,20)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7325 kcal/mol

Physical Properties
Molecular Weight: 312.349 g/mol	logS: -5.46427	SlogP: 2.26092	Reactive groups: 0

Topological Properties
Globularity: 0.116916	Sterimol/B1: 2.27684	Sterimol/B2: 3.40996	Sterimol/B3: 5.24663
Sterimol/B4: 8.87354	Sterimol/L: 14.6621

Surface and Volume Properties
Accessible surface: 550.435	Positive charged surface: 328.638	Negative charged surface: 216.151	Volume: 299.125
Hydrophobic surface: 384.08	Hydrophilic surface: 166.355

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

MMs00472961
AURORAFEINCHEMIE-ZINC05218542