MMsINC Database Search


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MMsINC code: MMs03571008

Type: Neutral
Formula: C₂₁H₁₉N₅O₂

SMILES:

O=C1N=C(NC=2C1=NC(=O)N(C=2N)c1ccccc1)c1ccc(cc1)C(C)C

InChI:

InChI=1/C21H19N5O2/c1-12(2)13-8-10-14(11-9-13)19-23-16-17(20(27)25-19)24-21(28)26(18(16)22)15-6-4-3-5-7-15/h3-12H,22H2,1-2H3,(H,23,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.093 kcal/mol

Physical Properties
Molecular Weight: 373.416 g/mol	logS: -6.57189	SlogP: 2.8954	Reactive groups: 0

Topological Properties
Globularity: 0.0386148	Sterimol/B1: 2.37595	Sterimol/B2: 2.63638	Sterimol/B3: 4.87392
Sterimol/B4: 7.64203	Sterimol/L: 18.4599

Surface and Volume Properties
Accessible surface: 619.923	Positive charged surface: 356.94	Negative charged surface: 262.983	Volume: 349.25
Hydrophobic surface: 402.754	Hydrophilic surface: 217.169

Pharmacophoric Properties
Hydrogen bond donors: 2	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.