MMsINC Database Search


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MMsINC code: MMs02897602

Type: Neutral
Formula: C₁₅H₁₇N₅

SMILES:

n1c(C(C)(C)C)c(C#N)c(nc1N)Nc1ccccc1

InChI:

InChI=1/C15H17N5/c1-15(2,3)12-11(9-16)13(20-14(17)19-12)18-10-7-5-4-6-8-10/h4-8H,1-3H3,(H3,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0306 kcal/mol

Physical Properties
Molecular Weight: 267.336 g/mol	logS: -3.81157	SlogP: 2.97158	Reactive groups: 0

Topological Properties
Globularity: 0.0615218	Sterimol/B1: 2.45218	Sterimol/B2: 3.99448	Sterimol/B3: 4.75421
Sterimol/B4: 6.31292	Sterimol/L: 14.7026

Surface and Volume Properties
Accessible surface: 502.477	Positive charged surface: 309.931	Negative charged surface: 192.546	Volume: 266.5
Hydrophobic surface: 301.119	Hydrophilic surface: 201.358

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.