MMsINC Database Search


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MMsINC code: MMs01089950

Type: Neutral
Formula: C₁₅H₁₃N₃O₂

SMILES:

O=[N+]([O-])c1cc(ccc1NCCc1ccccc1)C#N

InChI:

InChI=1/C15H13N3O2/c16-11-13-6-7-14(15(10-13)18(19)20)17-9-8-12-4-2-1-3-5-12/h1-7,10,17H,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.307 kcal/mol

Physical Properties
Molecular Weight: 267.288 g/mol	logS: -4.15187	SlogP: 3.12105	Reactive groups: 0

Topological Properties
Globularity: 0.062749	Sterimol/B1: 3.5782	Sterimol/B2: 3.60168	Sterimol/B3: 3.73698
Sterimol/B4: 5.67666	Sterimol/L: 16.3132

Surface and Volume Properties
Accessible surface: 511.339	Positive charged surface: 250.678	Negative charged surface: 260.661	Volume: 255.25
Hydrophobic surface: 346.328	Hydrophilic surface: 165.011

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.