MMsINC Database Search


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MMsINC code: MMs01870463

Type: Neutral
Formula: C₁₄H₁₆N₄

SMILES:

[nH]1c2c(ncnc2NCCCC)c2c1cccc2

InChI:

InChI=1/C14H16N4/c1-2-3-8-15-14-13-12(16-9-17-14)10-6-4-5-7-11(10)18-13/h4-7,9,18H,2-3,8H2,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.4066 kcal/mol

Physical Properties
Molecular Weight: 240.31 g/mol	logS: -3.54504	SlogP: 3.3231	Reactive groups: 0

Topological Properties
Globularity: 0.0113635	Sterimol/B1: 2.37503	Sterimol/B2: 2.37631	Sterimol/B3: 3.43011
Sterimol/B4: 6.58622	Sterimol/L: 16.8433

Surface and Volume Properties
Accessible surface: 492.922	Positive charged surface: 340.665	Negative charged surface: 146.658	Volume: 246.125
Hydrophobic surface: 363.973	Hydrophilic surface: 128.949

Pharmacophoric Properties
Hydrogen bond donors: 2	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.