MMsINC Database Search


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

MMsINC code: MMs02106775

Type: Tautomer
Formula: C₁₅H₁₆N₄

SMILES:

n1ccc(N(C)C)c(C#N)c1Nc1cc(ccc1)C

InChI:

InChI=1/C15H16N4/c1-11-5-4-6-12(9-11)18-15-13(10-16)14(19(2)3)7-8-17-15/h4-9H,1-3H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.991 kcal/mol

Physical Properties
Molecular Weight: 252.321 g/mol	logS: -2.81058	SlogP: 3.0713	Reactive groups: 0

Topological Properties
Globularity: 0.0571255	Sterimol/B1: 2.0563	Sterimol/B2: 3.14996	Sterimol/B3: 3.59501
Sterimol/B4: 7.23498	Sterimol/L: 14.4814

Surface and Volume Properties
Accessible surface: 498.333	Positive charged surface: 352.149	Negative charged surface: 146.184	Volume: 261.375
Hydrophobic surface: 414.273	Hydrophilic surface: 84.06

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

Parent related molecule:

MMs02106774
KEYORGANICS-ZINC01401463