MMsINC Database Search


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MMsINC code: MMs01832902

Type: Neutral
Formula: C₂₁H₁₇N₅O₂

SMILES:

O(C)c1cc(ccc1O)-c1c2c(nc(N)c1C#N)n(nc2C)-c1ccccc1

InChI:

InChI=1/C21H17N5O2/c1-12-18-19(13-8-9-16(27)17(10-13)28-2)15(11-22)20(23)24-21(18)26(25-12)14-6-4-3-5-7-14/h3-10,27H,1-2H3,(H2,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.205 kcal/mol

Physical Properties
Molecular Weight: 371.4 g/mol	logS: -6.17566	SlogP: 3.564	Reactive groups: 0

Topological Properties
Globularity: 0.102576	Sterimol/B1: 2.3945	Sterimol/B2: 3.9382	Sterimol/B3: 4.86359
Sterimol/B4: 8.43112	Sterimol/L: 16.918

Surface and Volume Properties
Accessible surface: 613.071	Positive charged surface: 382.571	Negative charged surface: 225.764	Volume: 349
Hydrophobic surface: 417.639	Hydrophilic surface: 195.432

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.