MMsINC Database Search


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MMsINC code: MMs01239927

Type: Neutral
Formula: C₁₄H₁₃N₆+

SMILES:

[nH+]1c2c(n3c1N=C(NC3c1ncccc1)N)cccc2

InChI:

InChI=1/C14H12N6/c15-13-18-12(10-6-3-4-8-16-10)20-11-7-2-1-5-9(11)17-14(20)19-13/h1-8,12H,(H3,15,17,18,19)/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-48.436 kcal/mol

Physical Properties
Molecular Weight: 265.3 g/mol	logS: -3.21226	SlogP: 1.0422	Reactive groups: 0

Topological Properties
Globularity: 0.173219	Sterimol/B1: 3.37739	Sterimol/B2: 3.89474	Sterimol/B3: 4.40474
Sterimol/B4: 7.03302	Sterimol/L: 11.7871

Surface and Volume Properties
Accessible surface: 479.654	Positive charged surface: 330.079	Negative charged surface: 149.575	Volume: 248
Hydrophobic surface: 313.905	Hydrophilic surface: 165.749

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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.