MMsINC Database Search


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MMsINC code: MMs02795801

Type: Neutral
Formula: C₁₆H₁₆N₄

SMILES:

n1cnc2c(cccc2)c1N(CCc1ccncc1)C

InChI:

InChI=1/C16H16N4/c1-20(11-8-13-6-9-17-10-7-13)16-14-4-2-3-5-15(14)18-12-19-16/h2-7,9-10,12H,8,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6438 kcal/mol

Physical Properties
Molecular Weight: 264.332 g/mol	logS: -2.94432	SlogP: 2.70367	Reactive groups: 0

Topological Properties
Globularity: 0.123932	Sterimol/B1: 2.24398	Sterimol/B2: 2.68843	Sterimol/B3: 5.54426
Sterimol/B4: 6.14899	Sterimol/L: 14.6725

Surface and Volume Properties
Accessible surface: 508.485	Positive charged surface: 368.821	Negative charged surface: 135.764	Volume: 268.375
Hydrophobic surface: 429.368	Hydrophilic surface: 79.117

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.