MMsINC Database Search


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MMsINC code: MMs02383093

Type: Neutral
Formula: C₉H₂₂N₄+2

SMILES:

[NH2+]1CCCCCCC1CNC(=[NH2+])N

InChI:

InChI=1/C9H20N4/c10-9(11)13-7-8-5-3-1-2-4-6-12-8/h8,12H,1-7H2,(H4,10,11,13)/p+2/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-20.2188 kcal/mol

Physical Properties
Molecular Weight: 186.303 g/mol	logS: -1.10038	SlogP: -2.4541	Reactive groups: 0

Topological Properties
Globularity: 0.114874	Sterimol/B1: 2.17791	Sterimol/B2: 3.31435	Sterimol/B3: 4.28261
Sterimol/B4: 4.83416	Sterimol/L: 12.74

Surface and Volume Properties
Accessible surface: 418.638	Positive charged surface: 372.906	Negative charged surface: 45.732	Volume: 206.75
Hydrophobic surface: 244.14	Hydrophilic surface: 174.498

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

MMs02383094
NCID-ZINC04213466