MMsINC Database Search


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MMsINC code: MMs01930481

Type: Neutral
Formula: C₁₈H₁₆N₆O₂

SMILES:

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

InChI:

InChI=1/C18H16N6O2/c25-16(21-18-19-14-8-3-4-9-15(14)20-18)10-5-11-24-17(26)12-6-1-2-7-13(12)22-23-24/h1-4,6-9H,5,10-11H2,(H2,19,20,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1875 kcal/mol

Physical Properties
Molecular Weight: 348.366 g/mol	logS: -4.85628	SlogP: 3.4363	Reactive groups: 0

Topological Properties
Globularity: 0.0326792	Sterimol/B1: 2.82411	Sterimol/B2: 3.00072	Sterimol/B3: 4.93124
Sterimol/B4: 5.85405	Sterimol/L: 20.3015

Surface and Volume Properties
Accessible surface: 614.62	Positive charged surface: 354.243	Negative charged surface: 260.378	Volume: 317.5
Hydrophobic surface: 481.217	Hydrophilic surface: 133.403

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.