MMsINC Database Search


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

MMsINC code: MMs02411318

Type: Neutral
Formula: C₁₁H₁₁N₃O

SMILES:

O=C1NC(=NC(=C1)Cc1ccccc1)N

InChI:

InChI=1/C11H11N3O/c12-11-13-9(7-10(15)14-11)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.93194 kcal/mol

Physical Properties
Molecular Weight: 201.229 g/mol	logS: -2.74198	SlogP: 0.55747	Reactive groups: 0

Topological Properties
Globularity: 0.133761	Sterimol/B1: 2.11968	Sterimol/B2: 3.55496	Sterimol/B3: 4.79478
Sterimol/B4: 4.81909	Sterimol/L: 11.4226

Surface and Volume Properties
Accessible surface: 407.145	Positive charged surface: 253.675	Negative charged surface: 153.471	Volume: 193.375
Hydrophobic surface: 246.23	Hydrophilic surface: 160.915

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.