MMsINC Database Search


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MMsINC code: MMs03107817

Type: Neutral
Formula: C₂₁H₁₈N₄O

SMILES:

O(C)c1ccccc1-c1nc(NCc2cccnc2)c2c(n1)cccc2

InChI:

InChI=1/C21H18N4O/c1-26-19-11-5-3-9-17(19)21-24-18-10-4-2-8-16(18)20(25-21)23-14-15-7-6-12-22-13-15/h2-13H,14H2,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5116 kcal/mol

Physical Properties
Molecular Weight: 342.402 g/mol	logS: -5.48794	SlogP: 4.5789	Reactive groups: 0

Topological Properties
Globularity: 0.0323234	Sterimol/B1: 3.43166	Sterimol/B2: 3.8072	Sterimol/B3: 6.54592
Sterimol/B4: 6.59017	Sterimol/L: 16.9802

Surface and Volume Properties
Accessible surface: 617.299	Positive charged surface: 407.867	Negative charged surface: 197.203	Volume: 334.25
Hydrophobic surface: 556.978	Hydrophilic surface: 60.321

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.