MMsINC Database Search


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

MMsINC code: MMs02679569

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

O=C(N)C(Cc1ccccc1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H15N3O/c17-15(20)12(10-11-6-2-1-3-7-11)16-18-13-8-4-5-9-14(13)19-16/h1-9,12H,10H2,(H2,17,20)(H,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.676 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -3.65392	SlogP: 2.37447	Reactive groups: 0

Topological Properties
Globularity: 0.146157	Sterimol/B1: 2.51269	Sterimol/B2: 3.33138	Sterimol/B3: 3.44885
Sterimol/B4: 9.19413	Sterimol/L: 12.8785

Surface and Volume Properties
Accessible surface: 492.247	Positive charged surface: 292.347	Negative charged surface: 199.9	Volume: 260.125
Hydrophobic surface: 368.932	Hydrophilic surface: 123.315

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.