MMsINC Database Search


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

MMsINC code: MMs03417279

Type: Neutral
Formula: C₁₄H₁₃N₃O

SMILES:

O=C1N(c2cccnc2N(c2c1cccc2)C)C

InChI:

InChI=1/C14H13N3O/c1-16-11-7-4-3-6-10(11)14(18)17(2)12-8-5-9-15-13(12)16/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.282 kcal/mol

Physical Properties
Molecular Weight: 239.278 g/mol	logS: -2.40777	SlogP: 2.4395	Reactive groups: 0

Topological Properties
Globularity: 0.236352	Sterimol/B1: 2.31383	Sterimol/B2: 2.76154	Sterimol/B3: 5.42368
Sterimol/B4: 6.54812	Sterimol/L: 11.6347

Surface and Volume Properties
Accessible surface: 436.559	Positive charged surface: 310.245	Negative charged surface: 126.313	Volume: 230.5
Hydrophobic surface: 395.599	Hydrophilic surface: 40.96

Pharmacophoric Properties
Hydrogen bond donors: 0	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.