MMsINC Database Search


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

MMsINC code: MMs03218617

Type: Neutral
Formula: C₁₂H₁₅N₅O₂

SMILES:

OC(CO)C1CC(n2c3ncnc(N)c3nc2)C=C1

InChI:

InChI=1/C12H15N5O2/c13-11-10-12(15-5-14-11)17(6-16-10)8-2-1-7(3-8)9(19)4-18/h1-2,5-9,18-19H,3-4H2,(H2,13,14,15)/t7-,8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5234 kcal/mol

Physical Properties
Molecular Weight: 261.285 g/mol	logS: -1.60592	SlogP: -0.0256	Reactive groups: 0

Topological Properties
Globularity: 0.0611675	Sterimol/B1: 2.43441	Sterimol/B2: 3.0712	Sterimol/B3: 4.12402
Sterimol/B4: 5.62247	Sterimol/L: 15.2864

Surface and Volume Properties
Accessible surface: 468.099	Positive charged surface: 353.194	Negative charged surface: 114.905	Volume: 239.625
Hydrophobic surface: 201.443	Hydrophilic surface: 266.656

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.