MMsINC Database Search


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

MMsINC code: MMs02213194

Type: Neutral
Formula: C₁₀H₁₅N₃O₃

SMILES:

O1C(CCC1N1C=C(C)C(=NC1=O)N)CO

InChI:

InChI=1/C10H15N3O3/c1-6-4-13(10(15)12-9(6)11)8-3-2-7(5-14)16-8/h4,7-8,14H,2-3,5H2,1H3,(H2,11,12,15)/t7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1209 kcal/mol

Physical Properties
Molecular Weight: 225.248 g/mol	logS: -0.89798	SlogP: 0.1804	Reactive groups: 0

Topological Properties
Globularity: 0.104957	Sterimol/B1: 2.58152	Sterimol/B2: 2.81366	Sterimol/B3: 4.28344
Sterimol/B4: 4.71891	Sterimol/L: 12.8456

Surface and Volume Properties
Accessible surface: 427.478	Positive charged surface: 302.372	Negative charged surface: 125.106	Volume: 205.5
Hydrophobic surface: 253.802	Hydrophilic surface: 173.676

Pharmacophoric Properties
Hydrogen bond donors: 2	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.