MMsINC Database Search


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

MMsINC code: MMs02178779

Type: Neutral
Formula: C₁₁H₁₃N₃O₂

SMILES:

O=C(C(CN=NC(=O)N)c1ccccc1)C

InChI:

InChI=1/C11H13N3O2/c1-8(15)10(7-13-14-11(12)16)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H2,12,16)/b14-13-/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7902 kcal/mol

Physical Properties
Molecular Weight: 219.244 g/mol	logS: -2.00712	SlogP: 1.8901	Reactive groups: 0

Topological Properties
Globularity: 0.197781	Sterimol/B1: 2.05071	Sterimol/B2: 2.37899	Sterimol/B3: 4.57611
Sterimol/B4: 6.71816	Sterimol/L: 11.8196

Surface and Volume Properties
Accessible surface: 421.697	Positive charged surface: 238.861	Negative charged surface: 182.836	Volume: 208
Hydrophobic surface: 273.647	Hydrophilic surface: 148.05

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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:

Ions/Tautomers related molecules: no related molecules available.