MMsINC Database Search


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

MMsINC code: MMs02800232

Type: Neutral
Formula: C₁₆H₁₈N₄O

SMILES:

O(C)c1cc(ccc1)Cn1c2nc(C)c(N)cc2nc1C

InChI:

InChI=1/C16H18N4O/c1-10-14(17)8-15-16(18-10)20(11(2)19-15)9-12-5-4-6-13(7-12)21-3/h4-8H,9,17H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9618 kcal/mol

Physical Properties
Molecular Weight: 282.347 g/mol	logS: -3.52235	SlogP: 2.95364	Reactive groups: 0

Topological Properties
Globularity: 0.103958	Sterimol/B1: 2.88025	Sterimol/B2: 3.24876	Sterimol/B3: 4.25346
Sterimol/B4: 8.77563	Sterimol/L: 13.3391

Surface and Volume Properties
Accessible surface: 522.073	Positive charged surface: 369.712	Negative charged surface: 152.361	Volume: 281.5
Hydrophobic surface: 420.481	Hydrophilic surface: 101.592

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.