MMsINC Database Search


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

MMsINC code: MMs02864168

Type: Ionized
Formula: C₁₁H₁₆N₃O₂+

SMILES:

O=C(NNC(=O)C)C([NH3+])Cc1ccccc1

InChI:

InChI=1/C11H15N3O2/c1-8(15)13-14-11(16)10(12)7-9-5-3-2-4-6-9/h2-6,10H,7,12H2,1H3,(H,13,15)(H,14,16)/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6164 kcal/mol

Physical Properties
Molecular Weight: 222.268 g/mol	logS: -1.5513	SlogP: -0.99313	Reactive groups: 0

Topological Properties
Globularity: 0.0610444	Sterimol/B1: 2.90182	Sterimol/B2: 3.3837	Sterimol/B3: 3.5971
Sterimol/B4: 4.46669	Sterimol/L: 15.3707

Surface and Volume Properties
Accessible surface: 460.517	Positive charged surface: 289.891	Negative charged surface: 170.626	Volume: 222.375
Hydrophobic surface: 299.835	Hydrophilic surface: 160.682

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

Parent related molecule:

MMs02864167
PUBCHEM-ZINC02043792