MMsINC Database Search


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

MMsINC code: MMs03387398

Type: Neutral
Formula: C₁₈H₁₇N₅O

SMILES:

O=C/1N=C2N=C(CC)/C(/NN2\C\1=C\c1c2c([nH]c1)cccc2)=C/C

InChI:

InChI=1/C18H17N5O/c1-3-13-14(4-2)22-23-16(17(24)21-18(23)20-13)9-11-10-19-15-8-6-5-7-12(11)15/h4-10,19,22H,3H2,1-2H3/b14-4+,16-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.783 kcal/mol

Physical Properties
Molecular Weight: 319.368 g/mol	logS: -4.03328	SlogP: 2.98	Reactive groups: 0

Topological Properties
Globularity: 0.0634186	Sterimol/B1: 2.32559	Sterimol/B2: 4.43099	Sterimol/B3: 5.55636
Sterimol/B4: 5.90196	Sterimol/L: 15.5533

Surface and Volume Properties
Accessible surface: 544.697	Positive charged surface: 311.281	Negative charged surface: 228.419	Volume: 301.25
Hydrophobic surface: 367.166	Hydrophilic surface: 177.531

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.