MMsINC Database Search


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MMsINC code: MMs03382919

Type: Neutral
Formula: C₁₄H₁₄N₄O

SMILES:

O1CCN(CC1)c1ncnc2[nH]c3c(c12)cccc3

InChI:

InChI=1/C14H14N4O/c1-2-4-11-10(3-1)12-13(17-11)15-9-16-14(12)18-5-7-19-8-6-18/h1-4,9H,5-8H2,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0055 kcal/mol

Physical Properties
Molecular Weight: 254.293 g/mol	logS: -4.19153	SlogP: 1.9477	Reactive groups: 0

Topological Properties
Globularity: 0.118198	Sterimol/B1: 2.55169	Sterimol/B2: 3.5774	Sterimol/B3: 3.57867
Sterimol/B4: 8.3412	Sterimol/L: 12.2896

Surface and Volume Properties
Accessible surface: 454.191	Positive charged surface: 334.22	Negative charged surface: 111.247	Volume: 242.125
Hydrophobic surface: 352.847	Hydrophilic surface: 101.344

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.