MMsINC Database Search


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

MMsINC code: MMs03392296

Type: Neutral
Formula: C₁₇H₁₇N₅

SMILES:

n1c(N)c2c3CCC(Cc3cnc2nc1N)c1ccccc1

InChI:

InChI=1/C17H17N5/c18-15-14-13-7-6-11(10-4-2-1-3-5-10)8-12(13)9-20-16(14)22-17(19)21-15/h1-5,9,11H,6-8H2,(H4,18,19,20,21,22)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1478 kcal/mol

Physical Properties
Molecular Weight: 291.358 g/mol	logS: -5.53305	SlogP: 2.46164	Reactive groups: 0

Topological Properties
Globularity: 0.0571862	Sterimol/B1: 3.52081	Sterimol/B2: 3.94562	Sterimol/B3: 4.28999
Sterimol/B4: 4.8515	Sterimol/L: 16.9699

Surface and Volume Properties
Accessible surface: 510.012	Positive charged surface: 347.119	Negative charged surface: 157.357	Volume: 280
Hydrophobic surface: 320.056	Hydrophilic surface: 189.956

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.