MMsINC Database Search


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MMsINC code: MMs00298537

Type: Neutral
Formula: C₉H₉N₃O₂

SMILES:

O=[N+]([O-])c1cc(ccc1NCC)C#N

InChI:

InChI=1/C9H9N3O2/c1-2-11-8-4-3-7(6-10)5-9(8)12(13)14/h3-5,11H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7342 kcal/mol

Physical Properties
Molecular Weight: 191.19 g/mol	logS: -2.64971	SlogP: 1.89828	Reactive groups: 0

Topological Properties
Globularity: 0.0248462	Sterimol/B1: 2.42081	Sterimol/B2: 2.47085	Sterimol/B3: 3.8654
Sterimol/B4: 5.35441	Sterimol/L: 13.1378

Surface and Volume Properties
Accessible surface: 391.438	Positive charged surface: 201.732	Negative charged surface: 189.706	Volume: 175.75
Hydrophobic surface: 202.419	Hydrophilic surface: 189.019

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.