MMsINC Database Search


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MMsINC code: MMs03347246

Type: Neutral
Formula: C₁₄H₁₇N₅

SMILES:

[nH]1c/2c(CCC\C\2=N\N)c2cc(ccc12)/C(=N/N)/C

InChI:

InChI=1/C14H17N5/c1-8(18-15)9-5-6-12-11(7-9)10-3-2-4-13(19-16)14(10)17-12/h5-7,17H,2-4,15-16H2,1H3/b18-8-,19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.845 kcal/mol

Physical Properties
Molecular Weight: 255.325 g/mol	logS: -3.07382	SlogP: 1.84967	Reactive groups: 0

Topological Properties
Globularity: 0.0404746	Sterimol/B1: 2.31083	Sterimol/B2: 2.33396	Sterimol/B3: 3.90565
Sterimol/B4: 6.59966	Sterimol/L: 14.43

Surface and Volume Properties
Accessible surface: 487.696	Positive charged surface: 326.899	Negative charged surface: 155.2	Volume: 249.125
Hydrophobic surface: 293.701	Hydrophilic surface: 193.995

Pharmacophoric Properties
Hydrogen bond donors: 3	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.