MMsINC Database Search


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MMsINC code: MMs03924192

Type: Neutral
Formula: C₁₁H₁₁N₅O

SMILES:

Oc1ccc(N=Nc2ccc(nc2N)N)cc1

InChI:

InChI=1/C11H11N5O/c12-10-6-5-9(11(13)14-10)16-15-7-1-3-8(17)4-2-7/h1-6,17H,(H4,12,13,14)/b16-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.964 kcal/mol

Physical Properties
Molecular Weight: 229.243 g/mol	logS: -1.72187	SlogP: 2.367	Reactive groups: 0

Topological Properties
Globularity: 0.135607	Sterimol/B1: 2.52147	Sterimol/B2: 3.84614	Sterimol/B3: 3.98329
Sterimol/B4: 4.75783	Sterimol/L: 11.4874

Surface and Volume Properties
Accessible surface: 416.055	Positive charged surface: 256.814	Negative charged surface: 159.242	Volume: 205.25
Hydrophobic surface: 211.996	Hydrophilic surface: 204.059

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.