MMsINC Database Search


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MMsINC code: MMs03241349

Type: Neutral
Formula: C₁₄H₁₃N₃O₂

SMILES:

O=C(Nc1ccc(cc1)C)C(=O)Nc1ccncc1

InChI:

InChI=1/C14H13N3O2/c1-10-2-4-11(5-3-10)16-13(18)14(19)17-12-6-8-15-9-7-12/h2-9H,1H3,(H,16,18)(H,15,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8299 kcal/mol

Physical Properties
Molecular Weight: 255.277 g/mol	logS: -2.79918	SlogP: 1.96722	Reactive groups: 0

Topological Properties
Globularity: 0.0087631	Sterimol/B1: 2.46088	Sterimol/B2: 2.51811	Sterimol/B3: 3.31496
Sterimol/B4: 4.54997	Sterimol/L: 16.7665

Surface and Volume Properties
Accessible surface: 493.679	Positive charged surface: 319.05	Negative charged surface: 174.628	Volume: 241.5
Hydrophobic surface: 385.069	Hydrophilic surface: 108.61

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.