MMsINC Database Search


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MMsINC code: MMs02868490

Type: Neutral
Formula: C₁₅H₁₃N₃O₅

SMILES:

OC(C\N=C\c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H13N3O5/c19-15(12-3-7-14(8-4-12)18(22)23)10-16-9-11-1-5-13(6-2-11)17(20)21/h1-9,15,19H,10H2/b16-9+/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.912 kcal/mol

Physical Properties
Molecular Weight: 315.285 g/mol	logS: -4.63158	SlogP: 2.751	Reactive groups: 0

Topological Properties
Globularity: 0.021487	Sterimol/B1: 2.4552	Sterimol/B2: 2.45556	Sterimol/B3: 3.39595
Sterimol/B4: 5.2902	Sterimol/L: 19.2864

Surface and Volume Properties
Accessible surface: 550.647	Positive charged surface: 245.129	Negative charged surface: 305.518	Volume: 275.75
Hydrophobic surface: 329.575	Hydrophilic surface: 221.072

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.