MMsINC Database Search


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

MMsINC code: MMs02115248

Type: Neutral
Formula: C₁₄H₁₃N₃O

SMILES:

O=C1NC=CC=C1c1[nH]c2cc(C)c(cc2n1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0674 kcal/mol

Physical Properties
Molecular Weight: 239.278 g/mol	logS: -3.66719	SlogP: 2.20664	Reactive groups: 0

Topological Properties
Globularity: 0.00706813	Sterimol/B1: 2.10173	Sterimol/B2: 2.5119	Sterimol/B3: 2.56825
Sterimol/B4: 5.37808	Sterimol/L: 14.828

Surface and Volume Properties
Accessible surface: 457.688	Positive charged surface: 266.213	Negative charged surface: 191.475	Volume: 228.625
Hydrophobic surface: 361.898	Hydrophilic surface: 95.79

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.