MMsINC Database Search


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MMsINC code: MMs03588237

Type: Neutral
Formula: C₁₂H₁₆N₄O

SMILES:

O=C(Nc1[nH]c2c(n1)cccc2)N(CC)CC

InChI:

InChI=1/C12H16N4O/c1-3-16(4-2)12(17)15-11-13-9-7-5-6-8-10(9)14-11/h5-8H,3-4H2,1-2H3,(H2,13,14,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.14955 kcal/mol

Physical Properties
Molecular Weight: 232.287 g/mol	logS: -2.99806	SlogP: 2.4366	Reactive groups: 0

Topological Properties
Globularity: 0.041087	Sterimol/B1: 2.25068	Sterimol/B2: 2.27141	Sterimol/B3: 3.77002
Sterimol/B4: 6.59341	Sterimol/L: 14.0273

Surface and Volume Properties
Accessible surface: 465.291	Positive charged surface: 306.153	Negative charged surface: 159.137	Volume: 231.5
Hydrophobic surface: 338.15	Hydrophilic surface: 127.141

Pharmacophoric Properties
Hydrogen bond donors: 3	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.