MMsINC Database Search


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MMsINC code: MMs02393463

Type: Neutral
Formula: C₁₁H₂₀N₆+2

SMILES:

[nH+]1c2ncnc(NCC[NH+](CC)CC)c2[nH]c1

InChI:

InChI=1/C11H18N6/c1-3-17(4-2)6-5-12-10-9-11(14-7-13-9)16-8-15-10/h7-8H,3-6H2,1-2H3,(H2,12,13,14,15,16)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0085 kcal/mol

Physical Properties
Molecular Weight: 236.323 g/mol	logS: -2.08319	SlogP: -0.8914	Reactive groups: 0

Topological Properties
Globularity: 0.0708516	Sterimol/B1: 2.64802	Sterimol/B2: 2.96583	Sterimol/B3: 4.18476
Sterimol/B4: 5.97833	Sterimol/L: 14.4321

Surface and Volume Properties
Accessible surface: 497.471	Positive charged surface: 421.421	Negative charged surface: 76.0492	Volume: 244.25
Hydrophobic surface: 245.35	Hydrophilic surface: 252.121

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 4
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

MMs02393464
NCID-ZINC04691818