MMsINC Database Search


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

MMsINC code: MMs00000274

Type: Neutral
Formula: C₁₂H₁₃N₃O₂

SMILES:

O=C1NC(=O)N(CCc2ccccc2)C(N)=C1

InChI:

InChI=1/C12H13N3O2/c13-10-8-11(16)14-12(17)15(10)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7,13H2,(H,14,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.45544 kcal/mol

Physical Properties
Molecular Weight: 231.255 g/mol	logS: -2.18255	SlogP: 0.58097	Reactive groups: 0

Topological Properties
Globularity: 0.0292805	Sterimol/B1: 2.58217	Sterimol/B2: 2.91525	Sterimol/B3: 4.20752
Sterimol/B4: 4.25028	Sterimol/L: 14.5521

Surface and Volume Properties
Accessible surface: 429.24	Positive charged surface: 244.28	Negative charged surface: 184.96	Volume: 216.125
Hydrophobic surface: 266.151	Hydrophilic surface: 163.089

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.