MMsINC Database Search


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MMsINC code: MMs02637710

Type: Neutral
Formula: C₁₃H₁₁N₃O₂

SMILES:

O1c2c(N(CNc3ncccc3)C1=O)cccc2

InChI:

InChI=1/C13H11N3O2/c17-13-16(9-15-12-7-3-4-8-14-12)10-5-1-2-6-11(10)18-13/h1-8H,9H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.138 kcal/mol

Physical Properties
Molecular Weight: 241.25 g/mol	logS: -2.40579	SlogP: 2.47	Reactive groups: 0

Topological Properties
Globularity: 0.0866322	Sterimol/B1: 2.37782	Sterimol/B2: 3.33597	Sterimol/B3: 3.6532
Sterimol/B4: 5.10244	Sterimol/L: 14.252

Surface and Volume Properties
Accessible surface: 438.639	Positive charged surface: 272.392	Negative charged surface: 166.247	Volume: 222.375
Hydrophobic surface: 332.649	Hydrophilic surface: 105.99

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.