MMsINC Database Search


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

MMsINC code: MMs01731442

Type: Neutral
Formula: C₁₉H₁₈N₆O

SMILES:

O=C(N\N=C\c1c2c([nH]c1C)cccc2)CCn1nnc2c1cccc2

InChI:

InChI=1/C19H18N6O/c1-13-15(14-6-2-3-7-16(14)21-13)12-20-23-19(26)10-11-25-18-9-5-4-8-17(18)22-24-25/h2-9,12,21H,10-11H2,1H3,(H,23,26)/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6952 kcal/mol

Physical Properties
Molecular Weight: 346.394 g/mol	logS: -3.71559	SlogP: 3.02782	Reactive groups: 0

Topological Properties
Globularity: 0.0376139	Sterimol/B1: 2.42143	Sterimol/B2: 4.14536	Sterimol/B3: 4.54815
Sterimol/B4: 7.39221	Sterimol/L: 20.3666

Surface and Volume Properties
Accessible surface: 628.18	Positive charged surface: 355.415	Negative charged surface: 266.95	Volume: 330.625
Hydrophobic surface: 467.292	Hydrophilic surface: 160.888

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.