MMsINC Database Search


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MMsINC code: MMs02469883

Type: Tautomer
Formula: C₁₆H₁₇N₆+

SMILES:

[n+]1(c2n(cc1-c1ccc(cc1)\C=N\NC(N)=N)C=CC=C2)C

InChI:

InChI=1/C16H17N6/c1-21-14(11-22-9-3-2-4-15(21)22)13-7-5-12(6-8-13)10-19-20-16(17)18/h2-11H,1H3,(H4,17,18,20)/q+1/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2655 kcal/mol

Physical Properties
Molecular Weight: 293.354 g/mol	logS: -3.41386	SlogP: 1.65327	Reactive groups: 0

Topological Properties
Globularity: 0.00618527	Sterimol/B1: 2.27181	Sterimol/B2: 2.68779	Sterimol/B3: 3.77177
Sterimol/B4: 4.99302	Sterimol/L: 19.0488

Surface and Volume Properties
Accessible surface: 545.87	Positive charged surface: 384.385	Negative charged surface: 161.486	Volume: 289.25
Hydrophobic surface: 305.942	Hydrophilic surface: 239.928

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs02469882
NCID-ZINC05519092