MMsINC Database Search


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

MMsINC code: MMs01743780

Type: Neutral
Formula: C₁₂H₁₁N₃O₂

SMILES:

O=C1NC=2N(C(C1)C)C(=O)c1c(N=2)cccc1

InChI:

InChI=1/C12H11N3O2/c1-7-6-10(16)14-12-13-9-5-3-2-4-8(9)11(17)15(7)12/h2-5,7H,6H2,1H3,(H,13,14,16)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.426 kcal/mol

Physical Properties
Molecular Weight: 229.239 g/mol	logS: -2.67196	SlogP: 1.0383	Reactive groups: 0

Topological Properties
Globularity: 0.0337916	Sterimol/B1: 2.12426	Sterimol/B2: 2.9588	Sterimol/B3: 2.99618
Sterimol/B4: 6.38961	Sterimol/L: 12.1964

Surface and Volume Properties
Accessible surface: 410.42	Positive charged surface: 248.657	Negative charged surface: 161.763	Volume: 205.25
Hydrophobic surface: 270.212	Hydrophilic surface: 140.208

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.