MMsINC Database Search


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MMsINC code: MMs03256726

Type: Neutral
Formula: C₁₅H₁₃N₃O₂

SMILES:

On1c(-c2ccccc2)c([n+]([O-])c1-c1cccnc1)C

InChI:

InChI=1/C15H13N3O2/c1-11-14(12-6-3-2-4-7-12)18(20)15(17(11)19)13-8-5-9-16-10-13/h2-10,20H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5575 kcal/mol

Physical Properties
Molecular Weight: 267.288 g/mol	logS: -4.07294	SlogP: 2.39622	Reactive groups: 0

Topological Properties
Globularity: 0.0507217	Sterimol/B1: 2.25051	Sterimol/B2: 2.65861	Sterimol/B3: 3.2765
Sterimol/B4: 6.80841	Sterimol/L: 15.2655

Surface and Volume Properties
Accessible surface: 481.205	Positive charged surface: 274.857	Negative charged surface: 206.349	Volume: 254.125
Hydrophobic surface: 383.194	Hydrophilic surface: 98.011

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.