MMsINC Database Search


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MMsINC code: MMs03536427

Type: Neutral
Formula: C₁₁H₁₅N₆+

SMILES:

[n+]12cc(n(c1cccc2C)C)\C=N/N=C(N)N

InChI:

InChI=1/C11H15N6/c1-8-4-3-5-10-16(2)9(7-17(8)10)6-14-15-11(12)13/h3-7H,1-2H3,(H4,12,13,15)/q+1/b14-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3186 kcal/mol

Physical Properties
Molecular Weight: 231.283 g/mol	logS: -2.47656	SlogP: 0.03872	Reactive groups: 0

Topological Properties
Globularity: 0.0114286	Sterimol/B1: 2.31456	Sterimol/B2: 2.51071	Sterimol/B3: 2.51248
Sterimol/B4: 8.12575	Sterimol/L: 13.6088

Surface and Volume Properties
Accessible surface: 444.567	Positive charged surface: 340.589	Negative charged surface: 103.978	Volume: 227.125
Hydrophobic surface: 231.064	Hydrophilic surface: 213.503

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.