MMsINC Database Search


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MMsINC code: MMs00535148

Type: Neutral
Formula: C₁₆H₁₅N₃O₇

SMILES:

O(CCNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccccc1OC

InChI:

InChI=1/C16H15N3O7/c1-25-14-4-2-3-5-15(14)26-7-6-17-16(20)11-8-12(18(21)22)10-13(9-11)19(23)24/h2-5,8-10H,6-7H2,1H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.276 kcal/mol

Physical Properties
Molecular Weight: 361.31 g/mol	logS: -5.00657	SlogP: 2.3204	Reactive groups: 0

Topological Properties
Globularity: 0.0885881	Sterimol/B1: 2.23407	Sterimol/B2: 2.66186	Sterimol/B3: 5.98811
Sterimol/B4: 7.56864	Sterimol/L: 17.4528

Surface and Volume Properties
Accessible surface: 608.287	Positive charged surface: 310.693	Negative charged surface: 297.594	Volume: 307
Hydrophobic surface: 394.588	Hydrophilic surface: 213.699

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.