MMsINC Database Search


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MMsINC code: MMs02829712

Type: Neutral
Formula: C₁₅H₁₉N₅

SMILES:

N(=C(/Nc1ccc(cc1)C#N)\NC#N)/C(C(C)(C)C)C

InChI:

InChI=1/C15H19N5/c1-11(15(2,3)4)19-14(18-10-17)20-13-7-5-12(9-16)6-8-13/h5-8,11H,1-4H3,(H2,18,19,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6901 kcal/mol

Physical Properties
Molecular Weight: 269.352 g/mol	logS: -3.56695	SlogP: 2.83147	Reactive groups: 0

Topological Properties
Globularity: 0.130126	Sterimol/B1: 2.28954	Sterimol/B2: 2.81299	Sterimol/B3: 5.85213
Sterimol/B4: 6.87607	Sterimol/L: 15.3995

Surface and Volume Properties
Accessible surface: 527.42	Positive charged surface: 302.11	Negative charged surface: 225.31	Volume: 278.5
Hydrophobic surface: 283.694	Hydrophilic surface: 243.726

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.