MMsINC Database Search


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MMsINC code: MMs03433575

Type: Neutral
Formula: C₁₂H₆N₆O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)C=1n2ncnc2N=CC=1C#N

InChI:

InChI=1/C12H6N6O2/c13-5-9-6-14-12-15-7-16-17(12)11(9)8-1-3-10(4-2-8)18(19)20/h1-4,6-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6006 kcal/mol

Physical Properties
Molecular Weight: 266.22 g/mol	logS: -4.30127	SlogP: 1.50247	Reactive groups: 0

Topological Properties
Globularity: 0.0941815	Sterimol/B1: 2.26829	Sterimol/B2: 4.19962	Sterimol/B3: 4.82181
Sterimol/B4: 5.88408	Sterimol/L: 12.7608

Surface and Volume Properties
Accessible surface: 448.818	Positive charged surface: 224.268	Negative charged surface: 224.55	Volume: 224.125
Hydrophobic surface: 172.237	Hydrophilic surface: 276.581

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.