MMsINC Database Search


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MMsINC code: MMs01359880

Type: Neutral
Formula: C₁₄H₁₅N₃O₆

SMILES:

O1CCC(NC(=O)CNC(=O)c2cc(C)c([N+](=O)[O-])cc2)C1=O

InChI:

InChI=1/C14H15N3O6/c1-8-6-9(2-3-11(8)17(21)22)13(19)15-7-12(18)16-10-4-5-23-14(10)20/h2-3,6,10H,4-5,7H2,1H3,(H,15,19)(H,16,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0583 kcal/mol

Physical Properties
Molecular Weight: 321.289 g/mol	logS: -3.41306	SlogP: 0.06472	Reactive groups: 0

Topological Properties
Globularity: 0.0199792	Sterimol/B1: 2.79681	Sterimol/B2: 3.39825	Sterimol/B3: 3.5472
Sterimol/B4: 5.75908	Sterimol/L: 18.4757

Surface and Volume Properties
Accessible surface: 552.483	Positive charged surface: 306.614	Negative charged surface: 245.869	Volume: 274.25
Hydrophobic surface: 323.147	Hydrophilic surface: 229.336

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.