MMsINC Database Search


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MMsINC code: MMs02697170

Type: Neutral
Formula: C₁₅H₁₆N₄

SMILES:

n1ccc(cc1Nc1nc2c(n1CC)cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6216 kcal/mol

Physical Properties
Molecular Weight: 252.321 g/mol	logS: -3.7749	SlogP: 3.76962	Reactive groups: 0

Topological Properties
Globularity: 0.0245527	Sterimol/B1: 2.06359	Sterimol/B2: 2.55973	Sterimol/B3: 3.43338
Sterimol/B4: 7.90535	Sterimol/L: 15.2532

Surface and Volume Properties
Accessible surface: 503.356	Positive charged surface: 337.145	Negative charged surface: 166.21	Volume: 255.25
Hydrophobic surface: 434.993	Hydrophilic surface: 68.363

Pharmacophoric Properties
Hydrogen bond donors: 1	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.