MMsINC Database Search


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MMsINC code: MMs03453393

Type: Neutral
Formula: C₁₂H₁₅N₃O

SMILES:

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

InChI:

InChI=1/C12H15N3O/c1-2-3-8-11(16)15-12-13-9-6-4-5-7-10(9)14-12/h4-7H,2-3,8H2,1H3,(H2,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.72443 kcal/mol

Physical Properties
Molecular Weight: 217.272 g/mol	logS: -3.84798	SlogP: 2.6916	Reactive groups: 0

Topological Properties
Globularity: 0.0119738	Sterimol/B1: 2.37493	Sterimol/B2: 2.37633	Sterimol/B3: 3.14083
Sterimol/B4: 4.52545	Sterimol/L: 16.6344

Surface and Volume Properties
Accessible surface: 458.968	Positive charged surface: 309.166	Negative charged surface: 149.802	Volume: 218
Hydrophobic surface: 335.169	Hydrophilic surface: 123.799

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.