MMsINC Database Search


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MMsINC code: MMs00292606

Type: Neutral
Formula: C₁₅H₁₇N₃O₇

SMILES:

Oc1ccc(cc1[N+](=O)[O-])C1NC(=O)NC(C)=C1C(OCCOC)=O

InChI:

InChI=1/C15H17N3O7/c1-8-12(14(20)25-6-5-24-2)13(17-15(21)16-8)9-3-4-11(19)10(7-9)18(22)23/h3-4,7,13,19H,5-6H2,1-2H3,(H2,16,17,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4711 kcal/mol

Physical Properties
Molecular Weight: 351.315 g/mol	logS: -3.08848	SlogP: 1.2134	Reactive groups: 0

Topological Properties
Globularity: 0.173613	Sterimol/B1: 2.50976	Sterimol/B2: 2.52926	Sterimol/B3: 4.87618
Sterimol/B4: 8.38178	Sterimol/L: 13.0601

Surface and Volume Properties
Accessible surface: 536.199	Positive charged surface: 345.584	Negative charged surface: 190.615	Volume: 296.875
Hydrophobic surface: 316.41	Hydrophilic surface: 219.789

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.