MMsINC Database Search


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MMsINC code: MMs02696729

Type: Neutral
Formula: C₁₅H₁₆N₄

SMILES:

[nH]1c2c(nc1Nc1ccc(N(C)C)cc1)cccc2

InChI:

InChI=1/C15H16N4/c1-19(2)12-9-7-11(8-10-12)16-15-17-13-5-3-4-6-14(13)18-15/h3-10H,1-2H3,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5699 kcal/mol

Physical Properties
Molecular Weight: 252.321 g/mol	logS: -3.95405	SlogP: 3.3725	Reactive groups: 0

Topological Properties
Globularity: 0.0195945	Sterimol/B1: 2.56516	Sterimol/B2: 3.45856	Sterimol/B3: 4.33831
Sterimol/B4: 4.45817	Sterimol/L: 16.3378

Surface and Volume Properties
Accessible surface: 496.699	Positive charged surface: 350.793	Negative charged surface: 145.906	Volume: 254.125
Hydrophobic surface: 428.309	Hydrophilic surface: 68.39

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