MMsINC Database Search


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MMsINC code: MMs03243819

Type: Neutral
Formula: C₁₇H₁₆N₄

SMILES:

[nH]1c2c(cc1C(n1nnc3c1cccc3)CC)cccc2

InChI:

InChI=1/C17H16N4/c1-2-16(15-11-12-7-3-4-8-13(12)18-15)21-17-10-6-5-9-14(17)19-20-21/h3-11,16,18H,2H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1054 kcal/mol

Physical Properties
Molecular Weight: 276.343 g/mol	logS: -3.79037	SlogP: 4.0075	Reactive groups: 0

Topological Properties
Globularity: 0.145019	Sterimol/B1: 2.51051	Sterimol/B2: 2.83276	Sterimol/B3: 4.89479
Sterimol/B4: 7.4444	Sterimol/L: 14.9337

Surface and Volume Properties
Accessible surface: 523.566	Positive charged surface: 278.191	Negative charged surface: 239.799	Volume: 277.25
Hydrophobic surface: 438.464	Hydrophilic surface: 85.102

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