MMsINC Database Search


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

MMsINC code: MMs02708717

Type: Neutral
Formula: C₁₀H₁₁N₃O

SMILES:

O=C(NC)c1cc2ncn(c2cc1)C

InChI:

InChI=1/C10H11N3O/c1-11-10(14)7-3-4-9-8(5-7)12-6-13(9)2/h3-6H,1-2H3,(H,11,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.2901 kcal/mol

Physical Properties
Molecular Weight: 189.218 g/mol	logS: -1.84472	SlogP: 1.2921	Reactive groups: 0

Topological Properties
Globularity: 0.0120038	Sterimol/B1: 2.37584	Sterimol/B2: 2.51352	Sterimol/B3: 3.35371
Sterimol/B4: 4.22968	Sterimol/L: 13.208

Surface and Volume Properties
Accessible surface: 401.61	Positive charged surface: 296.336	Negative charged surface: 105.273	Volume: 185.375
Hydrophobic surface: 322.082	Hydrophilic surface: 79.528

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.