MMsINC Database Search


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MMsINC code: MMs00577800

Type: Neutral
Formula: C₁₄H₁₇N₃O₄

SMILES:

O=C(N1c2cc([N+](=O)[O-])ccc2N(C(=O)C)C(C)C1C)C

InChI:

InChI=1/C14H17N3O4/c1-8-9(2)16(11(4)19)14-7-12(17(20)21)5-6-13(14)15(8)10(3)18/h5-9H,1-4H3/t8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.929 kcal/mol

Physical Properties
Molecular Weight: 291.307 g/mol	logS: -3.18529	SlogP: 2.0912	Reactive groups: 0

Topological Properties
Globularity: 0.196839	Sterimol/B1: 2.04627	Sterimol/B2: 5.41954	Sterimol/B3: 5.5374
Sterimol/B4: 5.83721	Sterimol/L: 12.2303

Surface and Volume Properties
Accessible surface: 471.432	Positive charged surface: 235.895	Negative charged surface: 235.536	Volume: 263.875
Hydrophobic surface: 298.438	Hydrophilic surface: 172.994

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