MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01763134

Type: Neutral
Formula: C₂₀H₁₅N₃O₂

SMILES:

o1c2cccnc2nc1-c1cc(NC(=O)c2ccc(cc2)C)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1983 kcal/mol

Physical Properties
Molecular Weight: 329.359 g/mol	logS: -7.59594	SlogP: 4.45052	Reactive groups: 0

Topological Properties
Globularity: 0.0124354	Sterimol/B1: 2.434	Sterimol/B2: 3.16766	Sterimol/B3: 4.0021
Sterimol/B4: 7.80918	Sterimol/L: 18.9294

Surface and Volume Properties
Accessible surface: 595.272	Positive charged surface: 346.378	Negative charged surface: 248.894	Volume: 311.75
Hydrophobic surface: 498.553	Hydrophilic surface: 96.719

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.