MMsINC Database Search


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MMsINC code: MMs02719799

Type: Neutral
Formula: C₂₁H₁₇N₇O₃

SMILES:

O(C)c1cc(ccc1OC)CCn1c2nc(C#N)c(nc2c(C#N)c1NC(=O)C)C#N

InChI:

InChI=1/C21H17N7O3/c1-12(29)25-20-14(9-22)19-21(27-16(11-24)15(10-23)26-19)28(20)7-6-13-4-5-17(30-2)18(8-13)31-3/h4-5,8H,6-7H2,1-3H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.664 kcal/mol

Physical Properties
Molecular Weight: 415.413 g/mol	logS: -4.5404	SlogP: 2.53102	Reactive groups: 0

Topological Properties
Globularity: 0.0293079	Sterimol/B1: 2.17206	Sterimol/B2: 3.01818	Sterimol/B3: 3.11616
Sterimol/B4: 12.1022	Sterimol/L: 17.9984

Surface and Volume Properties
Accessible surface: 697.449	Positive charged surface: 428.289	Negative charged surface: 269.159	Volume: 380.875
Hydrophobic surface: 377.192	Hydrophilic surface: 320.257

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 8	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.