MMsINC Database Search


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MMsINC code: MMs01520456

Type: Neutral
Formula: C₁₅H₁₇N₃O₅

SMILES:

O=C1N(CC(=O)NC(C(C)C)C)C(=O)c2c1c([N+](=O)[O-])ccc2

InChI:

InChI=1/C15H17N3O5/c1-8(2)9(3)16-12(19)7-17-14(20)10-5-4-6-11(18(22)23)13(10)15(17)21/h4-6,8-9H,7H2,1-3H3,(H,16,19)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.05 kcal/mol

Physical Properties
Molecular Weight: 319.317 g/mol	logS: -3.95549	SlogP: 1.3515	Reactive groups: 0

Topological Properties
Globularity: 0.0671898	Sterimol/B1: 2.37081	Sterimol/B2: 3.98483	Sterimol/B3: 4.93413
Sterimol/B4: 5.25141	Sterimol/L: 16.1085

Surface and Volume Properties
Accessible surface: 540.46	Positive charged surface: 298.924	Negative charged surface: 241.536	Volume: 284.125
Hydrophobic surface: 310.887	Hydrophilic surface: 229.573

Pharmacophoric Properties
Hydrogen bond donors: 1	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.