MMsINC Database Search


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MMsINC code: MMs02332036

Type: Neutral
Formula: C₁₂H₁₆N₄

SMILES:

n1cnc2n(ccc2c1N1CCCCC1)C

InChI:

InChI=1/C12H16N4/c1-15-8-5-10-11(15)13-9-14-12(10)16-6-3-2-4-7-16/h5,8-9H,2-4,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7733 kcal/mol

Physical Properties
Molecular Weight: 216.288 g/mol	logS: -2.70153	SlogP: 2.3178	Reactive groups: 0

Topological Properties
Globularity: 0.0491294	Sterimol/B1: 3.00891	Sterimol/B2: 3.22643	Sterimol/B3: 3.83281
Sterimol/B4: 5.356	Sterimol/L: 13.1509

Surface and Volume Properties
Accessible surface: 431.604	Positive charged surface: 349.01	Negative charged surface: 78.135	Volume: 217.875
Hydrophobic surface: 345.052	Hydrophilic surface: 86.552

Pharmacophoric Properties
Hydrogen bond donors: 0	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.