MMsINC Database Search


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MMsINC code: MMs01239934

Type: Neutral
Formula: C₁₄H₁₅N₆+

SMILES:

[nH+]1c2c(n3c1N=C(NC3c1n(ccc1)C)N)cccc2

InChI:

InChI=1/C14H14N6/c1-19-8-4-7-11(19)12-17-13(15)18-14-16-9-5-2-3-6-10(9)20(12)14/h2-8,12H,1H3,(H3,15,16,17,18)/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-80.9101 kcal/mol

Physical Properties
Molecular Weight: 267.316 g/mol	logS: -2.80763	SlogP: 1.3449	Reactive groups: 0

Topological Properties
Globularity: 0.195756	Sterimol/B1: 2.07769	Sterimol/B2: 2.85129	Sterimol/B3: 6.05619
Sterimol/B4: 8.04914	Sterimol/L: 11.4063

Surface and Volume Properties
Accessible surface: 479.215	Positive charged surface: 328.42	Negative charged surface: 150.795	Volume: 256.25
Hydrophobic surface: 300.816	Hydrophilic surface: 178.399

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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

MMs01239935
ENAMINE-ZINC01408245