MMsINC Database Search


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MMsINC code: MMs01248511

Type: Neutral
Formula: C₂₁H₁₇N₄O₃+

SMILES:

O=C(Nc1[n+]2c([nH]c1-c1ccccc1)c(ccc2)C)c1cc([N+](=O)[O-])ccc
1

InChI:

InChI=1/C21H16N4O3/c1-14-7-6-12-24-19(14)22-18(15-8-3-2-4-9-15)20(24)23-21(26)16-10-5-11-17(13-16)25(27)28/h2-13H,1H3,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.132 kcal/mol

Physical Properties
Molecular Weight: 373.392 g/mol	logS: -7.21003	SlogP: 3.88932	Reactive groups: 0

Topological Properties
Globularity: 0.0450712	Sterimol/B1: 3.30986	Sterimol/B2: 3.70054	Sterimol/B3: 5.84305
Sterimol/B4: 6.14831	Sterimol/L: 17.1931

Surface and Volume Properties
Accessible surface: 613.388	Positive charged surface: 333.791	Negative charged surface: 279.597	Volume: 343.5
Hydrophobic surface: 457.701	Hydrophilic surface: 155.687

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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.