MMsINC Database Search


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MMsINC code: MMs02374115

Type: Neutral
Formula: C₁₀H₉N₅

SMILES:

[nH]1nc2nc3c(nc2c1N)cc(cc3)C

InChI:

InChI=1/C10H9N5/c1-5-2-3-6-7(4-5)12-8-9(11)14-15-10(8)13-6/h2-4H,1H3,(H3,11,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0198 kcal/mol

Physical Properties
Molecular Weight: 199.217 g/mol	logS: -2.67872	SlogP: 1.39672	Reactive groups: 0

Topological Properties
Globularity: 0.00683268	Sterimol/B1: 2.10366	Sterimol/B2: 2.51223	Sterimol/B3: 2.62693
Sterimol/B4: 5.54554	Sterimol/L: 12.5473

Surface and Volume Properties
Accessible surface: 392.616	Positive charged surface: 238.522	Negative charged surface: 154.094	Volume: 183
Hydrophobic surface: 203.294	Hydrophilic surface: 189.322

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.