MMsINC Database Search


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

MMsINC code: MMs00805112

Type: Neutral
Formula: C₂₀H₁₅N₃O₂

SMILES:

o1c2cccnc2nc1-c1cc(C)c(NC(=O)c2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5677 kcal/mol

Physical Properties
Molecular Weight: 329.359 g/mol	logS: -7.28249	SlogP: 4.45052	Reactive groups: 0

Topological Properties
Globularity: 0.0062731	Sterimol/B1: 2.11879	Sterimol/B2: 2.25317	Sterimol/B3: 2.85139
Sterimol/B4: 6.93588	Sterimol/L: 20.0055

Surface and Volume Properties
Accessible surface: 585.952	Positive charged surface: 340.555	Negative charged surface: 245.397	Volume: 315
Hydrophobic surface: 497.26	Hydrophilic surface: 88.692

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.