MMsINC Database Search


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

MMsINC code: MMs02634088

Type: Neutral
Formula: C₁₈H₁₉N₅O

SMILES:

O=C(N\N=C\c1ccc(cc1)C(C)C)Cn1nnc2c1cccc2

InChI:

InChI=1/C18H19N5O/c1-13(2)15-9-7-14(8-10-15)11-19-21-18(24)12-23-17-6-4-3-5-16(17)20-22-23/h3-11,13H,12H2,1-2H3,(H,21,24)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5922 kcal/mol

Physical Properties
Molecular Weight: 321.384 g/mol	logS: -4.73474	SlogP: 2.9714	Reactive groups: 0

Topological Properties
Globularity: 0.0480504	Sterimol/B1: 2.4338	Sterimol/B2: 3.21183	Sterimol/B3: 5.05272
Sterimol/B4: 6.29605	Sterimol/L: 18.3079

Surface and Volume Properties
Accessible surface: 615.498	Positive charged surface: 360.217	Negative charged surface: 255.281	Volume: 317.25
Hydrophobic surface: 438.522	Hydrophilic surface: 176.976

Pharmacophoric Properties
Hydrogen bond donors: 1	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.