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ASINEX-ZINC04240492

MMsINC code: MMs00321194

Type: Ionized
Formula: C₇H₁₇N₃O+2

SMILES:

O=C(N1CC[NH+](CC1)C)C[NH3+]

InChI:

InChI=1/C7H15N3O/c1-9-2-4-10(5-3-9)7(11)6-8/h2-6,8H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8007 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 159.233 g/mol	logS: 0.65357	SlogP: -3.4148	Reactive groups: 0

Topological Properties
Globularity: 0.0833627	Sterimol/B1: 2.57025	Sterimol/B2: 3.31642	Sterimol/B3: 3.63485
Sterimol/B4: 4.21039	Sterimol/L: 12.0367

Surface and Volume Properties
Accessible surface: 369.263	Positive charged surface: 345.957	Negative charged surface: 23.3065	Volume: 168.875
Hydrophobic surface: 213.462	Hydrophilic surface: 155.801

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs00321193
ASINEX-ZINC04240492