MMsINC Database Search


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MMsINC code: MMs00786313

Type: Neutral
Formula: C₁₆H₁₅N₅

SMILES:

n1c2c(nc(N\N=C(/C)\c3cccnc3)c1C)cccc2

InChI:

InChI=1/C16H15N5/c1-11(13-6-5-9-17-10-13)20-21-16-12(2)18-14-7-3-4-8-15(14)19-16/h3-10H,1-2H3,(H,19,21)/b20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.675 kcal/mol

Physical Properties
Molecular Weight: 277.331 g/mol	logS: -1.97878	SlogP: 3.16932	Reactive groups: 0

Topological Properties
Globularity: 0.00632842	Sterimol/B1: 2.02856	Sterimol/B2: 2.51186	Sterimol/B3: 2.51277
Sterimol/B4: 8.43036	Sterimol/L: 15.7952

Surface and Volume Properties
Accessible surface: 527.685	Positive charged surface: 339.199	Negative charged surface: 188.486	Volume: 274.5
Hydrophobic surface: 453.028	Hydrophilic surface: 74.657

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.