MMsINC Database Search


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

MMsINC code: MMs01977472

Type: Neutral
Formula: C₁₄H₁₃N₅O₂

SMILES:

O1c2c(OCC1CNc1ncnc3[nH]cnc13)cccc2

InChI:

InChI=1/C14H13N5O2/c1-2-4-11-10(3-1)20-6-9(21-11)5-15-13-12-14(17-7-16-12)19-8-18-13/h1-4,7-9H,5-6H2,(H2,15,16,17,18,19)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1105 kcal/mol

Physical Properties
Molecular Weight: 283.291 g/mol	logS: -3.6236	SlogP: 1.6048	Reactive groups: 0

Topological Properties
Globularity: 0.0299489	Sterimol/B1: 2.80704	Sterimol/B2: 3.1864	Sterimol/B3: 3.74147
Sterimol/B4: 5.61648	Sterimol/L: 15.8232

Surface and Volume Properties
Accessible surface: 519.006	Positive charged surface: 384.255	Negative charged surface: 134.751	Volume: 255.625
Hydrophobic surface: 368.126	Hydrophilic surface: 150.88

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.