MMsINC Database Search


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MMsINC code: MMs00119979

Type: Neutral
Formula: C₁₄H₁₉N₇

SMILES:

N1=C(N\C(\N=C1Nc1ccccc1)=N/N)N1CCCCC1

InChI:

InChI=1/C14H19N7/c15-20-13-17-12(16-11-7-3-1-4-8-11)18-14(19-13)21-9-5-2-6-10-21/h1,3-4,7-8H,2,5-6,9-10,15H2,(H2,16,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.51863 kcal/mol

Physical Properties
Molecular Weight: 285.355 g/mol	logS: -3.26722	SlogP: 1.1293	Reactive groups: 0

Topological Properties
Globularity: 0.0401981	Sterimol/B1: 2.66793	Sterimol/B2: 3.44175	Sterimol/B3: 3.7259
Sterimol/B4: 6.18614	Sterimol/L: 15.8358

Surface and Volume Properties
Accessible surface: 528.101	Positive charged surface: 377.208	Negative charged surface: 150.893	Volume: 276.5
Hydrophobic surface: 361.945	Hydrophilic surface: 166.156

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.