MMsINC Database Search


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

MMsINC code: MMs02376268

Type: Neutral
Formula: C₉H₁₃N₃O

SMILES:

O=C(Nc1ccc(cc1)C)N(N)C

InChI:

InChI=1/C9H13N3O/c1-7-3-5-8(6-4-7)11-9(13)12(2)10/h3-6H,10H2,1-2H3,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5328 kcal/mol

Physical Properties
Molecular Weight: 179.223 g/mol	logS: -1.88204	SlogP: 1.33242	Reactive groups: 0

Topological Properties
Globularity: 0.0241763	Sterimol/B1: 2.66071	Sterimol/B2: 2.8207	Sterimol/B3: 3.19616
Sterimol/B4: 4.33564	Sterimol/L: 13.2043

Surface and Volume Properties
Accessible surface: 401.205	Positive charged surface: 274.753	Negative charged surface: 126.452	Volume: 181.125
Hydrophobic surface: 303.475	Hydrophilic surface: 97.73

Pharmacophoric Properties
Hydrogen bond donors: 2	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.