MMsINC Database Search


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MMsINC code: MMs01229604

Type: Neutral
Formula: C₂₀H₁₇N₅O

SMILES:

O(C)c1ccc(cc1)CCn1c2nc3c(nc2c(C#N)c1N)cccc3

InChI:

InChI=1/C20H17N5O/c1-26-14-8-6-13(7-9-14)10-11-25-19(22)15(12-21)18-20(25)24-17-5-3-2-4-16(17)23-18/h2-9H,10-11,22H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.99 kcal/mol

Physical Properties
Molecular Weight: 343.39 g/mol	logS: -4.80923	SlogP: 3.55605	Reactive groups: 0

Topological Properties
Globularity: 0.0157324	Sterimol/B1: 2.42842	Sterimol/B2: 3.01753	Sterimol/B3: 4.04044
Sterimol/B4: 8.65951	Sterimol/L: 17.5086

Surface and Volume Properties
Accessible surface: 613.506	Positive charged surface: 379.081	Negative charged surface: 234.425	Volume: 328.625
Hydrophobic surface: 446.319	Hydrophilic surface: 167.187

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.