MMsINC Database Search


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MMsINC code: MMs00296838

Type: Neutral
Formula: C₁₁H₁₁N₃O₂

SMILES:

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

InChI:

InChI=1/C11H11N3O2/c1-13(2)10-6-5-9(14(15)16)8-4-3-7-12-11(8)10/h3-7H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.042 kcal/mol

Physical Properties
Molecular Weight: 217.228 g/mol	logS: -2.69106	SlogP: 2.209	Reactive groups: 0

Topological Properties
Globularity: 0.110867	Sterimol/B1: 2.38867	Sterimol/B2: 4.76166	Sterimol/B3: 5.08723
Sterimol/B4: 5.16902	Sterimol/L: 10.9623

Surface and Volume Properties
Accessible surface: 408.955	Positive charged surface: 264.472	Negative charged surface: 138.984	Volume: 201.5
Hydrophobic surface: 320.836	Hydrophilic surface: 88.119

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.