MMsINC Database Search


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MMsINC code: MMs01667037

Type: Neutral
Formula: C₁₄H₁₆N₄O

SMILES:

Oc1ccc(N2CCN(CC2)c2nccnc2)cc1

InChI:

InChI=1/C14H16N4O/c19-13-3-1-12(2-4-13)17-7-9-18(10-8-17)14-11-15-5-6-16-14/h1-6,11,19H,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=186.314 kcal/mol

Physical Properties
Molecular Weight: 256.309 g/mol	logS: -0.61591	SlogP: 1.5088	Reactive groups: 0

Topological Properties
Globularity: 0.0363469	Sterimol/B1: 2.097	Sterimol/B2: 2.51372	Sterimol/B3: 3.71121
Sterimol/B4: 4.64165	Sterimol/L: 16.5727

Surface and Volume Properties
Accessible surface: 479.284	Positive charged surface: 374.01	Negative charged surface: 105.274	Volume: 247.75
Hydrophobic surface: 376.911	Hydrophilic surface: 102.373

Pharmacophoric Properties
Hydrogen bond donors: 1	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.