MMsINC Database Search


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MMsINC code: MMs03168684

Type: Neutral
Formula: C₁₄H₁₃N₇

SMILES:

n1c(N)c(N=Nc2c3c(ccc2)cccc3)c(nc1N)N

InChI:

InChI=1/C14H13N7/c15-12-11(13(16)19-14(17)18-12)21-20-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H6,15,16,17,18,19)/b21-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2986 kcal/mol

Physical Properties
Molecular Weight: 279.307 g/mol	logS: -4.44532	SlogP: 2.7918	Reactive groups: 0

Topological Properties
Globularity: 0.0472826	Sterimol/B1: 2.42583	Sterimol/B2: 3.05377	Sterimol/B3: 4.03932
Sterimol/B4: 6.72271	Sterimol/L: 15.3614

Surface and Volume Properties
Accessible surface: 509.097	Positive charged surface: 318.698	Negative charged surface: 179.328	Volume: 257.75
Hydrophobic surface: 275.732	Hydrophilic surface: 233.365

Pharmacophoric Properties
Hydrogen bond donors: 3	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.