MMsINC Database Search


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MMsINC code: MMs02451498

Type: Neutral
Formula: C₁₀H₁₃N₅

SMILES:

N1N/C(/N=C1C)=N\NCc1ccccc1

InChI:

InChI=1/C10H13N5/c1-8-12-10(15-13-8)14-11-7-9-5-3-2-4-6-9/h2-6,11H,7H2,1H3,(H2,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7067 kcal/mol

Physical Properties
Molecular Weight: 203.249 g/mol	logS: -1.91449	SlogP: 0.8398	Reactive groups: 0

Topological Properties
Globularity: 0.0785088	Sterimol/B1: 2.15871	Sterimol/B2: 3.61692	Sterimol/B3: 3.61772
Sterimol/B4: 5.87079	Sterimol/L: 13.5714

Surface and Volume Properties
Accessible surface: 450.796	Positive charged surface: 296.413	Negative charged surface: 154.383	Volume: 201.625
Hydrophobic surface: 307.316	Hydrophilic surface: 143.48

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