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PUBCHEM-ZINC06350907

MMsINC code: MMs03680878

Type: Ionized
Formula: C₁₇H₂₃N₄O₅-

SMILES:

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

InChI:

InChI=1/C17H24N4O5/c1-3-12(2)15(16(22)23)18-17(24)20-10-8-19(9-11-20)13-4-6-14(7-5-13)21(25)26/h4-7,12,15H,3,8-11H2,1-2H3,(H,18,24)(H,22,23)/p-1/t12-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5301 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 363.394 g/mol	logS: -3.66142	SlogP: 0.591	Reactive groups: 0

Topological Properties
Globularity: 0.0768769	Sterimol/B1: 2.52837	Sterimol/B2: 2.99349	Sterimol/B3: 5.12995
Sterimol/B4: 7.43727	Sterimol/L: 17.9945

Surface and Volume Properties
Accessible surface: 605.347	Positive charged surface: 353.097	Negative charged surface: 252.25	Volume: 338.625
Hydrophobic surface: 369.764	Hydrophilic surface: 235.583

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs03680877
PUBCHEM-ZINC06350907