MMsINC Database Search


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MMsINC code: MMs03536813

Type: Neutral
Formula: C₁₀H₁₃N₆+

SMILES:

[n+]12cc(n(c1cccc2)C)\C=N/N=C(N)N

InChI:

InChI=1/C10H13N6/c1-15-8(6-13-14-10(11)12)7-16-5-3-2-4-9(15)16/h2-7H,1H3,(H4,11,12,14)/q+1/b13-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4348 kcal/mol

Physical Properties
Molecular Weight: 217.256 g/mol	logS: -2.16317	SlogP: -0.2697	Reactive groups: 0

Topological Properties
Globularity: 0.00574533	Sterimol/B1: 2.10367	Sterimol/B2: 2.13497	Sterimol/B3: 2.51268
Sterimol/B4: 7.5772	Sterimol/L: 13.5566

Surface and Volume Properties
Accessible surface: 435.265	Positive charged surface: 347.37	Negative charged surface: 87.8957	Volume: 209.625
Hydrophobic surface: 193.135	Hydrophilic surface: 242.13

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