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MMsINC code: MMs01514071

Type: Ionized
Formula: C₁₆H₁₈N₃O₄-

SMILES:

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

InChI:

InChI=1/C16H19N3O4/c1-3-10(4-2)17-13(20)9-19-15(21)12-8-6-5-7-11(12)14(18-19)16(22)23/h5-8,10H,3-4,9H2,1-2H3,(H,17,20)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2436 kcal/mol

Physical Properties
Molecular Weight: 316.337 g/mol	logS: -3.57228	SlogP: -0.0988	Reactive groups: 0

Topological Properties
Globularity: 0.237766	Sterimol/B1: 2.35199	Sterimol/B2: 2.49901	Sterimol/B3: 6.64227
Sterimol/B4: 7.63944	Sterimol/L: 13.9887

Surface and Volume Properties
Accessible surface: 533.887	Positive charged surface: 299.03	Negative charged surface: 234.858	Volume: 296.625
Hydrophobic surface: 342.804	Hydrophilic surface: 191.083

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01514070
ENAMINE-ZINC03571586