MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00531976

Type: Neutral
Formula: C₁₄H₁₃N₃O₂

SMILES:

O=C(C(=O)NC(C#N)(C)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C14H13N3O2/c1-14(2,8-15)17-13(19)12(18)10-7-16-11-6-4-3-5-9(10)11/h3-7,16H,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3449 kcal/mol

Physical Properties
Molecular Weight: 255.277 g/mol	logS: -3.18405	SlogP: 1.76898	Reactive groups: 0

Topological Properties
Globularity: 0.0425581	Sterimol/B1: 2.37699	Sterimol/B2: 3.70944	Sterimol/B3: 4.7273
Sterimol/B4: 4.87222	Sterimol/L: 15.4293

Surface and Volume Properties
Accessible surface: 473.896	Positive charged surface: 248.467	Negative charged surface: 219.843	Volume: 245.125
Hydrophobic surface: 272.157	Hydrophilic surface: 201.739

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.