MMsINC Database Search


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MMsINC code: MMs02797294

Type: Neutral
Formula: C₁₆H₁₃N₃O₂

SMILES:

OC(=O)c1cccnc1Nc1cc(nc2c1cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3889 kcal/mol

Physical Properties
Molecular Weight: 279.299 g/mol	logS: -2.92965	SlogP: 3.38002	Reactive groups: 0

Topological Properties
Globularity: 0.0218828	Sterimol/B1: 1.969	Sterimol/B2: 2.54386	Sterimol/B3: 3.15407
Sterimol/B4: 8.77294	Sterimol/L: 13.3728

Surface and Volume Properties
Accessible surface: 493.341	Positive charged surface: 302.889	Negative charged surface: 185.352	Volume: 259
Hydrophobic surface: 378.117	Hydrophilic surface: 115.224

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02797295
PUBCHEM-ZINC01329568