MMsINC Database Search


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MMsINC code: MMs03875654

Type: Neutral
Formula: C₁₄H₁₇N₃

SMILES:

n1cc(N)ccc1Nc1ccc(cc1)C(C)C

InChI:

InChI=1/C14H17N3/c1-10(2)11-3-6-13(7-4-11)17-14-8-5-12(15)9-16-14/h3-10H,15H2,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6245 kcal/mol

Physical Properties
Molecular Weight: 227.311 g/mol	logS: -3.28356	SlogP: 3.5308	Reactive groups: 0

Topological Properties
Globularity: 0.0498841	Sterimol/B1: 2.05019	Sterimol/B2: 3.74107	Sterimol/B3: 4.60332
Sterimol/B4: 4.77316	Sterimol/L: 14.812

Surface and Volume Properties
Accessible surface: 476.563	Positive charged surface: 333.084	Negative charged surface: 143.479	Volume: 239.5
Hydrophobic surface: 346.886	Hydrophilic surface: 129.677

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.