MMsINC Database Search


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MMsINC code: MMs02125424

Type: Neutral
Formula: C₂₁H₁₇N₅O₂

SMILES:

O(C)c1ccccc1NC(=O)Nc1nc(nc2c1cccc2)-c1cccnc1

InChI:

InChI=1/C21H17N5O2/c1-28-18-11-5-4-10-17(18)24-21(27)26-20-15-8-2-3-9-16(15)23-19(25-20)14-7-6-12-22-13-14/h2-13H,1H3,(H2,23,24,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7733 kcal/mol

Physical Properties
Molecular Weight: 371.4 g/mol	logS: -5.79075	SlogP: 4.3444	Reactive groups: 0

Topological Properties
Globularity: 0.0184389	Sterimol/B1: 2.27105	Sterimol/B2: 4.02894	Sterimol/B3: 5.35646
Sterimol/B4: 8.71038	Sterimol/L: 15.7638

Surface and Volume Properties
Accessible surface: 633.688	Positive charged surface: 412.831	Negative charged surface: 209.152	Volume: 347.25
Hydrophobic surface: 533.407	Hydrophilic surface: 100.281

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.