MMsINC Database Search


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

MMsINC code: MMs02258934

Type: Ionized
Formula: C₁₂H₁₉N₄O₂+

SMILES:

O=C(NN)C(NC(=O)C([NH3+])C)Cc1ccccc1

InChI:

InChI=1/C12H18N4O2/c1-8(13)11(17)15-10(12(18)16-14)7-9-5-3-2-4-6-9/h2-6,8,10H,7,13-14H2,1H3,(H,15,17)(H,16,18)/p+1/t8-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7401 kcal/mol

Physical Properties
Molecular Weight: 251.31 g/mol	logS: -1.84515	SlogP: -1.66583	Reactive groups: 0

Topological Properties
Globularity: 0.174741	Sterimol/B1: 2.46585	Sterimol/B2: 3.48102	Sterimol/B3: 3.99145
Sterimol/B4: 9.59644	Sterimol/L: 11.8838

Surface and Volume Properties
Accessible surface: 493.999	Positive charged surface: 326.345	Negative charged surface: 167.653	Volume: 252.75
Hydrophobic surface: 256.941	Hydrophilic surface: 237.058

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02258933
NCID-ZINC01607110