MMsINC Database Search


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

MMsINC code: MMs02113743

Type: Neutral
Formula: C₁₁H₁₃N₃O₂

SMILES:

O=C1NN(CC1)CC(=O)Nc1ccccc1

InChI:

InChI=1/C11H13N3O2/c15-10-6-7-14(13-10)8-11(16)12-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,16)(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9859 kcal/mol

Physical Properties
Molecular Weight: 219.244 g/mol	logS: -1.56317	SlogP: 0.362	Reactive groups: 0

Topological Properties
Globularity: 0.0649117	Sterimol/B1: 3.074	Sterimol/B2: 3.33946	Sterimol/B3: 3.90275
Sterimol/B4: 4.25387	Sterimol/L: 14.2929

Surface and Volume Properties
Accessible surface: 434.02	Positive charged surface: 278.141	Negative charged surface: 155.879	Volume: 209.625
Hydrophobic surface: 319.351	Hydrophilic surface: 114.669

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.