MMsINC Database Search


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MMsINC code: MMs00844834

Type: Neutral
Formula: C₁₃H₁₁N₃O₂

SMILES:

O=C(N)c1ccccc1NC(=O)c1ncccc1

InChI:

InChI=1/C13H11N3O2/c14-12(17)9-5-1-2-6-10(9)16-13(18)11-7-3-4-8-15-11/h1-8H,(H2,14,17)(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2075 kcal/mol

Physical Properties
Molecular Weight: 241.25 g/mol	logS: -2.50177	SlogP: 1.4328	Reactive groups: 0

Topological Properties
Globularity: 0.0125919	Sterimol/B1: 2.46611	Sterimol/B2: 2.64854	Sterimol/B3: 3.40264
Sterimol/B4: 6.4091	Sterimol/L: 13.8507

Surface and Volume Properties
Accessible surface: 451.096	Positive charged surface: 272.242	Negative charged surface: 178.853	Volume: 224
Hydrophobic surface: 312.302	Hydrophilic surface: 138.794

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.