MMsINC Database Search


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MMsINC code: MMs02178683

Type: Neutral
Formula: C₁₃H₁₃N₃O₂

SMILES:

O=[N+]([O-])c1cc(N)c(Nc2ccc(cc2)C)cc1

InChI:

InChI=1/C13H13N3O2/c1-9-2-4-10(5-3-9)15-13-7-6-11(16(17)18)8-12(13)14/h2-8,15H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4765 kcal/mol

Physical Properties
Molecular Weight: 243.266 g/mol	logS: -3.99023	SlogP: 3.22902	Reactive groups: 0

Topological Properties
Globularity: 0.0354856	Sterimol/B1: 2.80452	Sterimol/B2: 2.85486	Sterimol/B3: 3.98976
Sterimol/B4: 5.35152	Sterimol/L: 14.7449

Surface and Volume Properties
Accessible surface: 452.871	Positive charged surface: 237.675	Negative charged surface: 215.196	Volume: 226.75
Hydrophobic surface: 307.745	Hydrophilic surface: 145.126

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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.