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PUBCHEM-ZINC06417115

MMsINC code: MMs03718194

Type: Ionized
Formula: C₁₇H₂₃N₄O₅-

SMILES:

O=C([O-])C(NC(=O)N1CCN(CC1)c1ccc([N+](=O)[O-])cc1)CC(C)C

InChI:

InChI=1/C17H24N4O5/c1-12(2)11-15(16(22)23)18-17(24)20-9-7-19(8-10-20)13-3-5-14(6-4-13)21(25)26/h3-6,12,15H,7-11H2,1-2H3,(H,18,24)(H,22,23)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3015 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 363.394 g/mol	logS: -3.97487	SlogP: 0.591	Reactive groups: 0

Topological Properties
Globularity: 0.0492673	Sterimol/B1: 2.55589	Sterimol/B2: 2.89606	Sterimol/B3: 4.87181
Sterimol/B4: 6.57866	Sterimol/L: 18.7523

Surface and Volume Properties
Accessible surface: 617.863	Positive charged surface: 366.1	Negative charged surface: 251.763	Volume: 338.25
Hydrophobic surface: 386.327	Hydrophilic surface: 231.536

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

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Parent related molecule:

MMs03718193
PUBCHEM-ZINC06417115