MMsINC Database Search


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MMsINC code: MMs02359665

Type: Neutral
Formula: C₁₅H₁₅N₅O₂

SMILES:

O=[N+]([O-])NC(N(\N=C\c1ccccc1)Cc1ccccc1)=N

InChI:

InChI=1/C15H15N5O2/c16-15(18-20(21)22)19(12-14-9-5-2-6-10-14)17-11-13-7-3-1-4-8-13/h1-11H,12H2,(H2,16,18)/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4179 kcal/mol

Physical Properties
Molecular Weight: 297.318 g/mol	logS: -4.34677	SlogP: 2.50517	Reactive groups: 1

Topological Properties
Globularity: 0.113	Sterimol/B1: 3.30226	Sterimol/B2: 3.77051	Sterimol/B3: 4.68874
Sterimol/B4: 7.63162	Sterimol/L: 13.5674

Surface and Volume Properties
Accessible surface: 533.899	Positive charged surface: 262.373	Negative charged surface: 271.525	Volume: 277.125
Hydrophobic surface: 370.528	Hydrophilic surface: 163.371

Pharmacophoric Properties
Hydrogen bond donors: 2	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.