MMsINC Database Search


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MMsINC code: MMs03809431

Type: Neutral
Formula: C₁₂H₁₃N₅

SMILES:

[nH]1cccc1C\C=N\N=C(\N)/c1ncccc1

InChI:

InChI=1/C12H13N5/c13-12(11-5-1-2-7-15-11)17-16-9-6-10-4-3-8-14-10/h1-5,7-9,14H,6H2,(H2,13,17)/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1747 kcal/mol

Physical Properties
Molecular Weight: 227.271 g/mol	logS: -1.2913	SlogP: 1.34347	Reactive groups: 0

Topological Properties
Globularity: 0.0532954	Sterimol/B1: 2.55334	Sterimol/B2: 3.71043	Sterimol/B3: 3.90536
Sterimol/B4: 5.96782	Sterimol/L: 15.626

Surface and Volume Properties
Accessible surface: 484.785	Positive charged surface: 327.959	Negative charged surface: 156.826	Volume: 226.375
Hydrophobic surface: 322.546	Hydrophilic surface: 162.239

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.