MMsINC Database Search


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MMsINC code: MMs00297829

Type: Neutral
Formula: C₁₂H₁₄N₄O₂

SMILES:

O=[N+]([O-])c1c2c(nccc2)c(NCCCN)cc1

InChI:

InChI=1/C12H14N4O2/c13-6-2-8-14-10-4-5-11(16(17)18)9-3-1-7-15-12(9)10/h1,3-5,7,14H,2,6,8,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3102 kcal/mol

Physical Properties
Molecular Weight: 246.27 g/mol	logS: -2.45324	SlogP: 1.9037	Reactive groups: 0

Topological Properties
Globularity: 0.0152306	Sterimol/B1: 2.45843	Sterimol/B2: 2.48404	Sterimol/B3: 3.11082
Sterimol/B4: 7.05361	Sterimol/L: 14.8825

Surface and Volume Properties
Accessible surface: 469.82	Positive charged surface: 302.932	Negative charged surface: 161.763	Volume: 227.625
Hydrophobic surface: 293.625	Hydrophilic surface: 176.195

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

MMs00297830
ASINEX-ZINC04036568