MMsINC Database Search


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MMsINC code: MMs00065689

Type: Neutral
Formula: C₁₅H₁₆N₄

SMILES:

[nH]1c2c(ncnc2N2CCCCC2)c2c1cccc2

InChI:

InChI=1/C15H16N4/c1-4-8-19(9-5-1)15-14-13(16-10-17-15)11-6-2-3-7-12(11)18-14/h2-3,6-7,10,18H,1,4-5,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0222 kcal/mol

Physical Properties
Molecular Weight: 252.321 g/mol	logS: -3.38594	SlogP: 3.1014	Reactive groups: 0

Topological Properties
Globularity: 0.0346032	Sterimol/B1: 3.04826	Sterimol/B2: 3.24288	Sterimol/B3: 4.09445
Sterimol/B4: 5.9064	Sterimol/L: 14.3389

Surface and Volume Properties
Accessible surface: 477.814	Positive charged surface: 332.847	Negative charged surface: 139.124	Volume: 250.125
Hydrophobic surface: 390.991	Hydrophilic surface: 86.823

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.