MMsINC Database Search


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MMsINC code: MMs00107308

Type: Neutral
Formula: C₂₀H₁₅N₃O₂

SMILES:

o1c2ncnc(NC(=O)C)c2c(c1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C20H15N3O2/c1-13(24)23-19-17-16(14-8-4-2-5-9-14)18(15-10-6-3-7-11-15)25-20(17)22-12-21-19/h2-12H,1H3,(H,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.497 kcal/mol

Physical Properties
Molecular Weight: 329.359 g/mol	logS: -7.83984	SlogP: 4.5152	Reactive groups: 0

Topological Properties
Globularity: 0.0821577	Sterimol/B1: 3.41548	Sterimol/B2: 3.62074	Sterimol/B3: 4.94138
Sterimol/B4: 7.34132	Sterimol/L: 15.3034

Surface and Volume Properties
Accessible surface: 555.614	Positive charged surface: 347.157	Negative charged surface: 203.977	Volume: 313.125
Hydrophobic surface: 424.925	Hydrophilic surface: 130.689

Pharmacophoric Properties
Hydrogen bond donors: 1	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.