MMsINC Database Search


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MMsINC code: MMs00117768

Type: Neutral
Formula: C₁₃H₁₃N₃O₂

SMILES:

O(C)c1ccccc1NC(=O)Nc1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8779 kcal/mol

Physical Properties
Molecular Weight: 243.266 g/mol	logS: -2.04429	SlogP: 2.7342	Reactive groups: 0

Topological Properties
Globularity: 0.0413223	Sterimol/B1: 2.56042	Sterimol/B2: 2.58936	Sterimol/B3: 3.63524
Sterimol/B4: 6.95633	Sterimol/L: 14.6906

Surface and Volume Properties
Accessible surface: 467.705	Positive charged surface: 340.765	Negative charged surface: 126.94	Volume: 230.875
Hydrophobic surface: 389.827	Hydrophilic surface: 77.878

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.