MMsINC Database Search


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MMsINC code: MMs00536089

Type: Neutral
Formula: C₂₀H₁₃N₃O₇

SMILES:

O(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccc(cc1)C(=O)N
c1ccccc1

InChI:

InChI=1/C20H13N3O7/c24-19(21-15-4-2-1-3-5-15)13-6-8-18(9-7-13)30-20(25)14-10-16(22(26)27)12-17(11-14)23(28)29/h1-12H,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.079 kcal/mol

Physical Properties
Molecular Weight: 407.338 g/mol	logS: -7.04939	SlogP: 3.9745	Reactive groups: 0

Topological Properties
Globularity: 0.0260242	Sterimol/B1: 2.97066	Sterimol/B2: 3.99842	Sterimol/B3: 4.90328
Sterimol/B4: 5.31561	Sterimol/L: 21.2929

Surface and Volume Properties
Accessible surface: 655.06	Positive charged surface: 268.077	Negative charged surface: 386.983	Volume: 341.75
Hydrophobic surface: 421.421	Hydrophilic surface: 233.639

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.