MMsINC Database Search


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

MMsINC code: MMs01728880

Type: Neutral
Formula: C₁₇H₁₉N₅O

SMILES:

O=C(N\N=C\c1c2c([nH]c1C)cccc2)c1[nH]nc(c1)C(C)C

InChI:

InChI=1/C17H19N5O/c1-10(2)15-8-16(21-20-15)17(23)22-18-9-13-11(3)19-14-7-5-4-6-12(13)14/h4-10,19H,1-3H3,(H,20,21)(H,22,23)/b18-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.556 kcal/mol

Physical Properties
Molecular Weight: 309.373 g/mol	logS: -3.44733	SlogP: 3.08672	Reactive groups: 0

Topological Properties
Globularity: 0.0161112	Sterimol/B1: 2.39555	Sterimol/B2: 3.15003	Sterimol/B3: 3.58969
Sterimol/B4: 7.21736	Sterimol/L: 19.4007

Surface and Volume Properties
Accessible surface: 592.091	Positive charged surface: 359.812	Negative charged surface: 226.465	Volume: 303.125
Hydrophobic surface: 392.495	Hydrophilic surface: 199.596

Pharmacophoric Properties
Hydrogen bond donors: 4	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.