MMsINC Database Search


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

MMsINC code: MMs02817325

Type: Neutral
Formula: C₁₈H₁₇N₅

SMILES:

n1c2c(cccc2)c(-n2nccc2)c(CCn2nccc2)c1C

InChI:

InChI=1/C18H17N5/c1-14-15(8-13-22-11-4-9-19-22)18(23-12-5-10-20-23)16-6-2-3-7-17(16)21-14/h2-7,9-12H,8,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.818 kcal/mol

Physical Properties
Molecular Weight: 303.369 g/mol	logS: -2.60014	SlogP: 3.43449	Reactive groups: 0

Topological Properties
Globularity: 0.0490581	Sterimol/B1: 2.39801	Sterimol/B2: 2.55842	Sterimol/B3: 3.58279
Sterimol/B4: 9.3916	Sterimol/L: 15.7092

Surface and Volume Properties
Accessible surface: 530.906	Positive charged surface: 336.99	Negative charged surface: 189.159	Volume: 302.375
Hydrophobic surface: 473.769	Hydrophilic surface: 57.137

Pharmacophoric Properties
Hydrogen bond donors: 0	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.