MMsINC Database Search


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MMsINC code: MMs00827248

Type: Ionized
Formula: C₉H₁₆N₃O₂+

SMILES:

O=C1NC(=O)CC1N1CC[NH+](CC1)C

InChI:

InChI=1/C9H15N3O2/c1-11-2-4-12(5-3-11)7-6-8(13)10-9(7)14/h7H,2-6H2,1H3,(H,10,13,14)/p+1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6924 kcal/mol

Physical Properties
Molecular Weight: 198.246 g/mol	logS: -0.10141	SlogP: -2.7682	Reactive groups: 0

Topological Properties
Globularity: 0.0731067	Sterimol/B1: 2.57802	Sterimol/B2: 3.28849	Sterimol/B3: 3.53387
Sterimol/B4: 4.27165	Sterimol/L: 12.6883

Surface and Volume Properties
Accessible surface: 394.297	Positive charged surface: 318.715	Negative charged surface: 75.5819	Volume: 190.875
Hydrophobic surface: 217.31	Hydrophilic surface: 176.987

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00827247
CHEMBRIDGE-ZINC05016409