MMsINC Database Search


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MMsINC code: MMs01930204

Type: Neutral
Formula: C₁₈H₁₆N₆O₂

SMILES:

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

InChI:

InChI=1/C18H16N6O2/c1-2-15(24-17(26)11-7-3-4-8-12(11)22-23-24)16(25)21-18-19-13-9-5-6-10-14(13)20-18/h3-10,15H,2H2,1H3,(H2,19,20,21,25)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6387 kcal/mol

Physical Properties
Molecular Weight: 348.366 g/mol	logS: -5.30157	SlogP: 3.4347	Reactive groups: 0

Topological Properties
Globularity: 0.0487768	Sterimol/B1: 2.30374	Sterimol/B2: 2.99627	Sterimol/B3: 4.45841
Sterimol/B4: 7.98946	Sterimol/L: 17.9333

Surface and Volume Properties
Accessible surface: 585.886	Positive charged surface: 324.594	Negative charged surface: 261.292	Volume: 317.75
Hydrophobic surface: 450.436	Hydrophilic surface: 135.45

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.