MMsINC Database Search


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MMsINC code: MMs00657844

Type: Neutral
Formula: C₂₀H₁₅N₃O₂

SMILES:

o1nc(nc1CNC(=O)c1cc2c(cc1)cccc2)-c1ccccc1

InChI:

InChI=1/C20H15N3O2/c24-20(17-11-10-14-6-4-5-9-16(14)12-17)21-13-18-22-19(23-25-18)15-7-2-1-3-8-15/h1-12H,13H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3934 kcal/mol

Physical Properties
Molecular Weight: 329.359 g/mol	logS: -6.97564	SlogP: 4.0862	Reactive groups: 0

Topological Properties
Globularity: 0.0366483	Sterimol/B1: 3.05468	Sterimol/B2: 3.45468	Sterimol/B3: 4.33087
Sterimol/B4: 6.2065	Sterimol/L: 19.5404

Surface and Volume Properties
Accessible surface: 602.077	Positive charged surface: 305.861	Negative charged surface: 285.616	Volume: 311.75
Hydrophobic surface: 500.753	Hydrophilic surface: 101.324

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.