MMsINC Database Search


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

MMsINC code: MMs02396112

Type: Neutral
Formula: C₁₀H₁₄N₄O

SMILES:

O=C1NC=Nc2n(cnc12)CCCCC

InChI:

InChI=1/C10H14N4O/c1-2-3-4-5-14-7-13-8-9(14)11-6-12-10(8)15/h6-7H,2-5H2,1H3,(H,11,12,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.3694 kcal/mol

Physical Properties
Molecular Weight: 206.249 g/mol	logS: -2.60956	SlogP: 1.7429	Reactive groups: 0

Topological Properties
Globularity: 0.0556885	Sterimol/B1: 2.86406	Sterimol/B2: 3.38904	Sterimol/B3: 3.76855
Sterimol/B4: 5.28683	Sterimol/L: 14.1251

Surface and Volume Properties
Accessible surface: 427.773	Positive charged surface: 321.196	Negative charged surface: 106.578	Volume: 202
Hydrophobic surface: 265.795	Hydrophilic surface: 161.978

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.