MMsINC Database Search


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MMsINC code: MMs00117766

Type: Neutral
Formula: C₁₃H₁₃N₃O₂

SMILES:

O(C)c1ccccc1NC(=O)Nc1ncccc1

InChI:

InChI=1/C13H13N3O2/c1-18-11-7-3-2-6-10(11)15-13(17)16-12-8-4-5-9-14-12/h2-9H,1H3,(H2,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2677 kcal/mol

Physical Properties
Molecular Weight: 243.266 g/mol	logS: -2.35555	SlogP: 2.7342	Reactive groups: 0

Topological Properties
Globularity: 0.018551	Sterimol/B1: 2.41885	Sterimol/B2: 2.57019	Sterimol/B3: 3.04506
Sterimol/B4: 7.10019	Sterimol/L: 14.5231

Surface and Volume Properties
Accessible surface: 471.77	Positive charged surface: 330.456	Negative charged surface: 141.313	Volume: 232.125
Hydrophobic surface: 392.287	Hydrophilic surface: 79.483

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.