MMsINC Database Search


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

MMsINC code: MMs00974379

Type: Neutral
Formula: C₁₃H₁₅N₃O

SMILES:

O(C)c1ccc(cc1)CNc1ncccc1N

InChI:

InChI=1/C13H15N3O/c1-17-11-6-4-10(5-7-11)9-16-13-12(14)3-2-8-15-13/h2-8H,9,14H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8124 kcal/mol

Physical Properties
Molecular Weight: 229.283 g/mol	logS: -1.77362	SlogP: 2.5509	Reactive groups: 0

Topological Properties
Globularity: 0.0677807	Sterimol/B1: 2.89681	Sterimol/B2: 3.76139	Sterimol/B3: 4.50978
Sterimol/B4: 4.57231	Sterimol/L: 16.1171

Surface and Volume Properties
Accessible surface: 473.655	Positive charged surface: 346.426	Negative charged surface: 127.229	Volume: 230.125
Hydrophobic surface: 382.479	Hydrophilic surface: 91.176

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.