MMsINC Database Search


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MMsINC code: MMs02903514

Type: Neutral
Formula: C₁₅H₁₃N₃O₇

SMILES:

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

InChI:

InChI=1/C15H13N3O7/c16-12(15(19)20)7-9-1-4-11(5-2-9)25-14-6-3-10(17(21)22)8-13(14)18(23)24/h1-6,8,12H,7,16H2,(H,19,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.361 kcal/mol

Physical Properties
Molecular Weight: 347.283 g/mol	logS: -4.47028	SlogP: 2.24967	Reactive groups: 0

Topological Properties
Globularity: 0.0591816	Sterimol/B1: 2.80732	Sterimol/B2: 4.55271	Sterimol/B3: 4.68121
Sterimol/B4: 5.48891	Sterimol/L: 17.699

Surface and Volume Properties
Accessible surface: 555.331	Positive charged surface: 250.939	Negative charged surface: 304.391	Volume: 284.5
Hydrophobic surface: 257.187	Hydrophilic surface: 298.144

Pharmacophoric Properties
Hydrogen bond donors: 3	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.