MMsINC Database Search


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

MMsINC code: MMs03075997

Type: Neutral
Formula: C₁₂H₁₇N₅O₂

SMILES:

O1C(CCC1n1c2ncnc(N(C)C)c2nc1)CO

InChI:

InChI=1/C12H17N5O2/c1-16(2)11-10-12(14-6-13-11)17(7-15-10)9-4-3-8(5-18)19-9/h6-9,18H,3-5H2,1-2H3/t8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4081 kcal/mol

Physical Properties
Molecular Weight: 263.301 g/mol	logS: -1.97783	SlogP: 0.6577	Reactive groups: 0

Topological Properties
Globularity: 0.0474695	Sterimol/B1: 2.86951	Sterimol/B2: 3.48138	Sterimol/B3: 4.04052
Sterimol/B4: 4.73268	Sterimol/L: 14.9224

Surface and Volume Properties
Accessible surface: 491.194	Positive charged surface: 424.043	Negative charged surface: 67.1508	Volume: 246.5
Hydrophobic surface: 355.421	Hydrophilic surface: 135.773

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.