MMsINC Database Search


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

MMsINC code: MMs03405511

Type: Neutral
Formula: C₁₂H₁₈N₃O-

SMILES:

O=C(\C=C(\NCC[N-]Cc1[nH]ccc1)/C)C

InChI:

InChI=1/C12H18N3O/c1-10(8-11(2)16)14-7-6-13-9-12-4-3-5-15-12/h3-5,8,14-15H,6-7,9H2,1-2H3/q-1/b10-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0935 kcal/mol

Physical Properties
Molecular Weight: 220.296 g/mol	logS: -0.43029	SlogP: 2.2372	Reactive groups: 1

Topological Properties
Globularity: 0.0396258	Sterimol/B1: 1.98563	Sterimol/B2: 3.37555	Sterimol/B3: 3.49964
Sterimol/B4: 6.06584	Sterimol/L: 16.5451

Surface and Volume Properties
Accessible surface: 501.175	Positive charged surface: 322.089	Negative charged surface: 179.086	Volume: 233.125
Hydrophobic surface: 394.884	Hydrophilic surface: 106.291

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 1	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

MMs03405513
PUBCHEM-ZINC05830825