MMsINC Database Search


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MMsINC code: MMs00074220

Type: Neutral
Formula: C₁₆H₁₃N₃O₂

SMILES:

O=C1Nc2cccnc2N=C1CC(=O)c1ccc(cc1)C

InChI:

InChI=1/C16H13N3O2/c1-10-4-6-11(7-5-10)14(20)9-13-16(21)19-12-3-2-8-17-15(12)18-13/h2-8H,9H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6616 kcal/mol

Physical Properties
Molecular Weight: 279.299 g/mol	logS: -3.69966	SlogP: 2.68762	Reactive groups: 0

Topological Properties
Globularity: 0.00509054	Sterimol/B1: 2.37623	Sterimol/B2: 2.51219	Sterimol/B3: 4.4026
Sterimol/B4: 5.17194	Sterimol/L: 16.924

Surface and Volume Properties
Accessible surface: 509.588	Positive charged surface: 313.039	Negative charged surface: 196.549	Volume: 261.25
Hydrophobic surface: 376.978	Hydrophilic surface: 132.61

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.