MMsINC Database Search


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

MMsINC code: MMs01230438

Type: Neutral
Formula: C₁₇H₁₆N₄O

SMILES:

O=C(n1nc(cc1Nc1ccccc1)C)c1ccc(N)cc1

InChI:

InChI=1/C17H16N4O/c1-12-11-16(19-15-5-3-2-4-6-15)21(20-12)17(22)13-7-9-14(18)10-8-13/h2-11,19H,18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.801 kcal/mol

Physical Properties
Molecular Weight: 292.342 g/mol	logS: -3.83599	SlogP: 3.20582	Reactive groups: 0

Topological Properties
Globularity: 0.020013	Sterimol/B1: 1.969	Sterimol/B2: 2.08033	Sterimol/B3: 3.58655
Sterimol/B4: 8.06137	Sterimol/L: 17.1736

Surface and Volume Properties
Accessible surface: 540.416	Positive charged surface: 316.985	Negative charged surface: 223.431	Volume: 282.625
Hydrophobic surface: 434.413	Hydrophilic surface: 106.003

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.