MMsINC Database Search


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MMsINC code: MMs02343802

Type: Tautomer
Formula: C₁₂H₁₁N₅

SMILES:

[nH]1c2ncnc(N(C)c3ccccc3)c2nc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0045 kcal/mol

Physical Properties
Molecular Weight: 225.255 g/mol	logS: -3.53447	SlogP: 2.1208	Reactive groups: 0

Topological Properties
Globularity: 0.0785292	Sterimol/B1: 2.07746	Sterimol/B2: 2.6811	Sterimol/B3: 3.83998
Sterimol/B4: 7.02146	Sterimol/L: 13.2305

Surface and Volume Properties
Accessible surface: 426.951	Positive charged surface: 325.356	Negative charged surface: 101.595	Volume: 217.375
Hydrophobic surface: 331.646	Hydrophilic surface: 95.305

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:

MMs02343801
NCID-ZINC01718447