MMsINC Database Search


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

MMsINC code: MMs01021885

Type: Neutral
Formula: C₁₅H₁₇N₅O

SMILES:

O1CCCC1CNc1nc2n(c3c(c2nn1)cccc3)C

InChI:

InChI=1/C15H17N5O/c1-20-12-7-3-2-6-11(12)13-14(20)17-15(19-18-13)16-9-10-5-4-8-21-10/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,16,17,19)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5433 kcal/mol

Physical Properties
Molecular Weight: 283.335 g/mol	logS: -4.13767	SlogP: 2.4666	Reactive groups: 0

Topological Properties
Globularity: 0.0188668	Sterimol/B1: 1.969	Sterimol/B2: 2.86571	Sterimol/B3: 3.45096
Sterimol/B4: 7.21508	Sterimol/L: 17.6494

Surface and Volume Properties
Accessible surface: 538.258	Positive charged surface: 382.879	Negative charged surface: 149.818	Volume: 272.375
Hydrophobic surface: 441.368	Hydrophilic surface: 96.89

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.