MMsINC Database Search


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

MMsINC code: MMs02301308

Type: Neutral
Formula: C₁₀H₁₂N₄O

SMILES:

OC1CCCC1n1c2ncncc2nc1

InChI:

InChI=1/C10H12N4O/c15-9-3-1-2-8(9)14-6-13-7-4-11-5-12-10(7)14/h4-6,8-9,15H,1-3H2/t8-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5299 kcal/mol

Physical Properties
Molecular Weight: 204.233 g/mol	logS: -1.91756	SlogP: 1.0077	Reactive groups: 0

Topological Properties
Globularity: 0.171681	Sterimol/B1: 2.80226	Sterimol/B2: 3.1039	Sterimol/B3: 4.31321
Sterimol/B4: 4.54042	Sterimol/L: 11.4368

Surface and Volume Properties
Accessible surface: 391.113	Positive charged surface: 307.068	Negative charged surface: 84.0442	Volume: 190.875
Hydrophobic surface: 260.684	Hydrophilic surface: 130.429

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