MMsINC Database Search


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MMsINC code: MMs01100892

Type: Neutral
Formula: C₂₁H₁₇N₅O₃

SMILES:

O(Cc1ccccc1)c1cc2c([nH]cc2\C=N\Nc2ncc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C21H17N5O3/c27-26(28)17-6-9-21(23-13-17)25-24-12-16-11-22-20-8-7-18(10-19(16)20)29-14-15-4-2-1-3-5-15/h1-13,22H,14H2,(H,23,25)/b24-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.836 kcal/mol

Physical Properties
Molecular Weight: 387.399 g/mol	logS: -4.95844	SlogP: 4.7625	Reactive groups: 0

Topological Properties
Globularity: 0.0431913	Sterimol/B1: 3.61748	Sterimol/B2: 3.61779	Sterimol/B3: 5.32591
Sterimol/B4: 10.2506	Sterimol/L: 14.7312

Surface and Volume Properties
Accessible surface: 677.899	Positive charged surface: 360.032	Negative charged surface: 312.186	Volume: 355.75
Hydrophobic surface: 474.494	Hydrophilic surface: 203.405

Pharmacophoric Properties
Hydrogen bond donors: 2	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.