MMsINC Database Search


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MMsINC code: MMs02480494

Type: Neutral
Formula: C₁₁H₂₀N₆+2

SMILES:

[NH2+]=C(N(C)c1ccc(N(C)C)cc1)NC(=[NH2+])N

InChI:

InChI=1/C11H18N6/c1-16(2)8-4-6-9(7-5-8)17(3)11(14)15-10(12)13/h4-7H,1-3H3,(H5,12,13,14,15)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-60.8101 kcal/mol

Physical Properties
Molecular Weight: 236.323 g/mol	logS: -1.93687	SlogP: -3.0327	Reactive groups: 0

Topological Properties
Globularity: 0.0420798	Sterimol/B1: 2.96718	Sterimol/B2: 3.16849	Sterimol/B3: 3.39653
Sterimol/B4: 5.10355	Sterimol/L: 15.5299

Surface and Volume Properties
Accessible surface: 484.639	Positive charged surface: 417.313	Negative charged surface: 67.3258	Volume: 245.375
Hydrophobic surface: 306.081	Hydrophilic surface: 178.558

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 5
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

MMs02480496
NCID-ZINC05614655