MMsINC Database Search


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

MMsINC code: MMs02629358

Type: Neutral
Formula: C₁₇H₁₉N₅O

SMILES:

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

InChI:

InChI=1/C17H19N5O/c1-17(2,3)15-8-14(20-21-15)16(23)22-19-10-11-9-18-13-7-5-4-6-12(11)13/h4-10,18H,1-3H3,(H,20,21)(H,22,23)/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4479 kcal/mol

Physical Properties
Molecular Weight: 309.373 g/mol	logS: -3.33571	SlogP: 2.9524	Reactive groups: 0

Topological Properties
Globularity: 0.0189525	Sterimol/B1: 2.21438	Sterimol/B2: 4.14885	Sterimol/B3: 4.89299
Sterimol/B4: 5.49926	Sterimol/L: 18.5042

Surface and Volume Properties
Accessible surface: 587.244	Positive charged surface: 351.089	Negative charged surface: 230.429	Volume: 305.125
Hydrophobic surface: 355.222	Hydrophilic surface: 232.022

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.