MMsINC Database Search


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MMsINC code: MMs00706207

Type: Neutral
Formula: C₂₁H₁₈N₆O₂

SMILES:

O(C)c1ccc(cc1)C(=O)NCCn1c2nc3c(nc2c(C#N)c1N)cccc3

InChI:

InChI=1/C21H18N6O2/c1-29-14-8-6-13(7-9-14)21(28)24-10-11-27-19(23)15(12-22)18-20(27)26-17-5-3-2-4-16(17)25-18/h2-9H,10-11,23H2,1H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.859 kcal/mol

Physical Properties
Molecular Weight: 386.415 g/mol	logS: -4.92033	SlogP: 2.74338	Reactive groups: 0

Topological Properties
Globularity: 0.0491468	Sterimol/B1: 1.97669	Sterimol/B2: 5.17807	Sterimol/B3: 5.7421
Sterimol/B4: 7.52082	Sterimol/L: 19.7071

Surface and Volume Properties
Accessible surface: 671.969	Positive charged surface: 418.114	Negative charged surface: 253.855	Volume: 362.125
Hydrophobic surface: 455.341	Hydrophilic surface: 216.628

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.