MMsINC Database Search


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

MMsINC code: MMs01941807

Type: Neutral
Formula: C₁₆H₁₉N₅O₂

SMILES:

O(C)c1cc(ccc1OC)CCNc1ncnc2n(ncc12)C

InChI:

InChI=1/C16H19N5O2/c1-21-16-12(9-20-21)15(18-10-19-16)17-7-6-11-4-5-13(22-2)14(8-11)23-3/h4-5,8-10H,6-7H2,1-3H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4543 kcal/mol

Physical Properties
Molecular Weight: 313.361 g/mol	logS: -3.26682	SlogP: 2.39427	Reactive groups: 0

Topological Properties
Globularity: 0.0666693	Sterimol/B1: 3.86545	Sterimol/B2: 4.35423	Sterimol/B3: 4.42236
Sterimol/B4: 5.58899	Sterimol/L: 18.8134

Surface and Volume Properties
Accessible surface: 589.673	Positive charged surface: 487.473	Negative charged surface: 96.6397	Volume: 302.125
Hydrophobic surface: 477.717	Hydrophilic surface: 111.956

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.