MMsINC Database Search


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MMsINC code: MMs02325589

Type: Tautomer
Formula: C₁₂H₁₁N₅

SMILES:

[nH]1c2c(nc1Nc1nc(ccn1)C)cccc2

InChI:

InChI=1/C12H11N5/c1-8-6-7-13-11(14-8)17-12-15-9-4-2-3-5-10(9)16-12/h2-7H,1H3,(H2,13,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.18692 kcal/mol

Physical Properties
Molecular Weight: 225.255 g/mol	logS: -3.84463	SlogP: 2.40492	Reactive groups: 0

Topological Properties
Globularity: 0.00400229	Sterimol/B1: 2.09812	Sterimol/B2: 2.51193	Sterimol/B3: 3.17897
Sterimol/B4: 4.84553	Sterimol/L: 15.173

Surface and Volume Properties
Accessible surface: 448.17	Positive charged surface: 289.216	Negative charged surface: 158.954	Volume: 213.25
Hydrophobic surface: 347.881	Hydrophilic surface: 100.289

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

search links for this molecule:

Parent related molecule:

MMs02325588
NCID-ZINC01694369