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MMsINC code: MMs01342877

Type: Ionized
Formula: C₁₆H₁₆N₃O₄-

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)[O-])CC(=O)NC1CCCC1

InChI:

InChI=1/C16H17N3O4/c20-13(17-10-5-1-2-6-10)9-19-15(21)12-8-4-3-7-11(12)14(18-19)16(22)23/h3-4,7-8,10H,1-2,5-6,9H2,(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)=77.765 kcal/mol

Physical Properties
Molecular Weight: 314.321 g/mol	logS: -3.47024	SlogP: -0.3448	Reactive groups: 0

Topological Properties
Globularity: 0.248259	Sterimol/B1: 3.32342	Sterimol/B2: 3.44832	Sterimol/B3: 6.06161
Sterimol/B4: 6.31691	Sterimol/L: 12.6108

Surface and Volume Properties
Accessible surface: 510.007	Positive charged surface: 285.507	Negative charged surface: 224.499	Volume: 285.75
Hydrophobic surface: 349.246	Hydrophilic surface: 160.761

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

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Parent related molecule:

MMs01342876
ENAMINE-ZINC03271578