MMsINC Database Search


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MMsINC code: MMs03195617

Type: Neutral
Formula: C₁₃H₁₁N₅

SMILES:

[nH]1c2c(nc1N\N=C\c1ncccc1)cccc2

InChI:

InChI=1/C13H11N5/c1-2-7-12-11(6-1)16-13(17-12)18-15-9-10-5-3-4-8-14-10/h1-9H,(H2,16,17,18)/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.409 kcal/mol

Physical Properties
Molecular Weight: 237.266 g/mol	logS: -2.92313	SlogP: 2.4039	Reactive groups: 0

Topological Properties
Globularity: 1.07405e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09835	Sterimol/B3: 4.00505
Sterimol/B4: 4.24071	Sterimol/L: 16.5578

Surface and Volume Properties
Accessible surface: 485.275	Positive charged surface: 307.294	Negative charged surface: 177.981	Volume: 230.375
Hydrophobic surface: 355.069	Hydrophilic surface: 130.206

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.