MMsINC Database Search


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MMsINC code: MMs00569343

Type: Neutral
Formula: C₁₇H₁₀N₄O₅

SMILES:

O=C1N(c2c([nH]c3c2cccc3)C=C1[N+](=O)[O-])c1ccc([N+](=O)[O-])
cc1

InChI:

InChI=1/C17H10N4O5/c22-17-15(21(25)26)9-14-16(12-3-1-2-4-13(12)18-14)19(17)10-5-7-11(8-6-10)20(23)24/h1-9,18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.545 kcal/mol

Physical Properties
Molecular Weight: 350.29 g/mol	logS: -5.99237	SlogP: 3.372	Reactive groups: 1

Topological Properties
Globularity: 0.0910835	Sterimol/B1: 3.14615	Sterimol/B2: 3.62177	Sterimol/B3: 3.6243
Sterimol/B4: 10.3239	Sterimol/L: 13.3659

Surface and Volume Properties
Accessible surface: 526.161	Positive charged surface: 210.365	Negative charged surface: 311.512	Volume: 291
Hydrophobic surface: 306.093	Hydrophilic surface: 220.068

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