MMsINC Database Search


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MMsINC code: MMs03611415

Type: Neutral
Formula: C₁₁H₁₃N₃O₂

SMILES:

O=[N+]([O-])c1cc(ccc1NCCCC)C#N

InChI:

InChI=1/C11H13N3O2/c1-2-3-6-13-10-5-4-9(8-12)7-11(10)14(15)16/h4-5,7,13H,2-3,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.608 kcal/mol

Physical Properties
Molecular Weight: 219.244 g/mol	logS: -3.3667	SlogP: 2.67848	Reactive groups: 0

Topological Properties
Globularity: 0.0219725	Sterimol/B1: 2.44898	Sterimol/B2: 2.47095	Sterimol/B3: 4.18807
Sterimol/B4: 5.11414	Sterimol/L: 15.5589

Surface and Volume Properties
Accessible surface: 448.39	Positive charged surface: 250.532	Negative charged surface: 197.858	Volume: 211.25
Hydrophobic surface: 262.727	Hydrophilic surface: 185.663

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.