MMsINC Database Search


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MMsINC code: MMs00362886

Type: Neutral
Formula: C₁₁H₁₁N₃O₂

SMILES:

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

InChI:

InChI=1/C11H11N3O2/c1-2-12-9-5-6-10(14(15)16)8-4-3-7-13-11(8)9/h3-7,12H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9905 kcal/mol

Physical Properties
Molecular Weight: 217.228 g/mol	logS: -2.88732	SlogP: 2.5748	Reactive groups: 0

Topological Properties
Globularity: 0.0181702	Sterimol/B1: 2.43505	Sterimol/B2: 2.46122	Sterimol/B3: 4.89884
Sterimol/B4: 5.23694	Sterimol/L: 12.6789

Surface and Volume Properties
Accessible surface: 420.941	Positive charged surface: 245.124	Negative charged surface: 170.145	Volume: 200.125
Hydrophobic surface: 286.284	Hydrophilic surface: 134.657

Pharmacophoric Properties
Hydrogen bond donors: 1	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.