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MMsINC code: MMs01514073

Type: Ionized
Formula: C₁₆H₁₈N₃O₄-

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)[O-])CC(=O)NC(CCC)C

InChI:

InChI=1/C16H19N3O4/c1-3-6-10(2)17-13(20)9-19-15(21)12-8-5-4-7-11(12)14(18-19)16(22)23/h4-5,7-8,10H,3,6,9H2,1-2H3,(H,17,20)(H,22,23)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0708 kcal/mol

Physical Properties
Molecular Weight: 316.337 g/mol	logS: -3.88573	SlogP: -0.0988	Reactive groups: 0

Topological Properties
Globularity: 0.242419	Sterimol/B1: 2.14669	Sterimol/B2: 2.90566	Sterimol/B3: 6.66161
Sterimol/B4: 8.41177	Sterimol/L: 13.512

Surface and Volume Properties
Accessible surface: 533.039	Positive charged surface: 302.308	Negative charged surface: 230.731	Volume: 295.25
Hydrophobic surface: 337.502	Hydrophilic surface: 195.537

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:

MMs01514072
ENAMINE-ZINC03571587