MMsINC Database Search


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

MMsINC code: MMs02331231

Type: Neutral
Formula: C₁₀H₁₃N₅O₂

SMILES:

OC(=O)CCCCn1c2ncnc(N)c2nc1

InChI:

InChI=1/C10H13N5O2/c11-9-8-10(13-5-12-9)15(6-14-8)4-2-1-3-7(16)17/h5-6H,1-4H2,(H,16,17)(H2,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.1577 kcal/mol

Physical Properties
Molecular Weight: 235.247 g/mol	logS: -1.67939	SlogP: 0.9298	Reactive groups: 0

Topological Properties
Globularity: 0.0547324	Sterimol/B1: 2.53711	Sterimol/B2: 2.82123	Sterimol/B3: 3.51384
Sterimol/B4: 6.65321	Sterimol/L: 15.6867

Surface and Volume Properties
Accessible surface: 456.11	Positive charged surface: 346.137	Negative charged surface: 109.973	Volume: 213.25
Hydrophobic surface: 201.746	Hydrophilic surface: 254.364

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02331232
NCID-ZINC01701755