MMsINC Database Search


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MMsINC code: MMs02327428

Type: Tautomer
Formula: C₉H₁₅N₅+2

SMILES:

[nH+]1c2ncnc([N+](CC)(C)C)c2[nH]c1

InChI:

InChI=1/C9H14N5/c1-4-14(2,3)9-7-8(11-5-10-7)12-6-13-9/h5-6H,4H2,1-3H3,(H,10,11,12,13)/q+1/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.5369 kcal/mol

Physical Properties
Molecular Weight: 193.254 g/mol	logS: -1.88305	SlogP: 0.3588	Reactive groups: 0

Topological Properties
Globularity: 0.121908	Sterimol/B1: 3.61741	Sterimol/B2: 3.61837	Sterimol/B3: 3.83561
Sterimol/B4: 4.98651	Sterimol/L: 11.8417

Surface and Volume Properties
Accessible surface: 390.146	Positive charged surface: 345.792	Negative charged surface: 44.3538	Volume: 198.625
Hydrophobic surface: 184.779	Hydrophilic surface: 205.367

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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:

MMs02327427
NCID-ZINC01696709