MMsINC Database Search


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MMsINC code: MMs01930667

Type: Neutral
Formula: C₁₇H₁₄N₆O₂

SMILES:

O=C1N(N=Nc2c1cccc2)CCC(=O)Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H14N6O2/c24-15(20-17-18-13-7-3-4-8-14(13)19-17)9-10-23-16(25)11-5-1-2-6-12(11)21-22-23/h1-8H,9-10H2,(H2,18,19,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5902 kcal/mol

Physical Properties
Molecular Weight: 334.339 g/mol	logS: -4.65451	SlogP: 3.0462	Reactive groups: 0

Topological Properties
Globularity: 0.0343371	Sterimol/B1: 2.74201	Sterimol/B2: 3.51076	Sterimol/B3: 4.28056
Sterimol/B4: 5.04851	Sterimol/L: 20.3449

Surface and Volume Properties
Accessible surface: 585.387	Positive charged surface: 324.282	Negative charged surface: 261.104	Volume: 297.25
Hydrophobic surface: 449.301	Hydrophilic surface: 136.086

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.