MMsINC Database Search


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

MMsINC code: MMs00630376

Type: Neutral
Formula: C₁₀H₁₂N₂O

SMILES:

Oc1ccc(cc1)C1NN=C(C1)C

InChI:

InChI=1/C10H12N2O/c1-7-6-10(12-11-7)8-2-4-9(13)5-3-8/h2-5,10,12-13H,6H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8409 kcal/mol

Physical Properties
Molecular Weight: 176.219 g/mol	logS: -1.15802	SlogP: 1.898	Reactive groups: 0

Topological Properties
Globularity: 0.122391	Sterimol/B1: 2.24046	Sterimol/B2: 3.0334	Sterimol/B3: 4.50784
Sterimol/B4: 4.68131	Sterimol/L: 12.2398

Surface and Volume Properties
Accessible surface: 384.89	Positive charged surface: 249.247	Negative charged surface: 135.643	Volume: 178.125
Hydrophobic surface: 275.266	Hydrophilic surface: 109.624

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