MMsINC Database Search


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MMsINC code: MMs00136384

Type: Neutral
Formula: C₁₅H₁₆N₄

SMILES:

n1c(cc(nc1N(Cc1ccc(cc1)C)C#N)C)C

InChI:

InChI=1/C15H16N4/c1-11-4-6-14(7-5-11)9-19(10-16)15-17-12(2)8-13(3)18-15/h4-8H,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.461 kcal/mol

Physical Properties
Molecular Weight: 252.321 g/mol	logS: -4.11882	SlogP: 3.15594	Reactive groups: 0

Topological Properties
Globularity: 0.144486	Sterimol/B1: 2.39157	Sterimol/B2: 3.85803	Sterimol/B3: 5.3119
Sterimol/B4: 6.92974	Sterimol/L: 13.9727

Surface and Volume Properties
Accessible surface: 516.323	Positive charged surface: 308.79	Negative charged surface: 207.533	Volume: 261.75
Hydrophobic surface: 427.323	Hydrophilic surface: 89

Pharmacophoric Properties
Hydrogen bond donors: 0	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.